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Chemistry

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Also known as: 1599440-13-7, Mc-ggfg-dxd(1), 5seb972co4, N-((s)-10-benzyl-1-(((1s,9s)-9-ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1h,12h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinolin-1-yl)amino)-1,6,9,12,15-pentaoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-yl)-6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamide, 6-(2,5-dioxopyrrol-1-yl)-n-[2-[[2-[[(2s)-1-[[2-[[2-[[(10s,23s)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide, Deruxtecan [usan]
Molecular Formula
C52H56FN9O13
Molecular Weight
1034.1  g/mol
InChI Key
WXNSCLIZKHLNSG-MCZRLCSDSA-N
FDA UNII
5SEB972CO4

Deruxtecan
1 2D Structure

Deruxtecan

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
2.1.2 InChI
InChI=1S/C52H56FN9O13/c1-3-52(73)33-19-38-48-31(24-62(38)50(71)32(33)25-75-51(52)72)47-35(14-13-30-28(2)34(53)20-36(60-48)46(30)47)58-43(67)26-74-27-57-41(65)22-56-49(70)37(18-29-10-6-4-7-11-29)59-42(66)23-55-40(64)21-54-39(63)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,15-16,19-20,35,37,73H,3,5,8-9,12-14,17-18,21-27H2,1-2H3,(H,54,63)(H,55,64)(H,56,70)(H,57,65)(H,58,67)(H,59,66)/t35-,37-,52-/m0/s1
2.1.3 InChI Key
WXNSCLIZKHLNSG-MCZRLCSDSA-N
2.1.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)C(CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O
2.1.5 Isomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O
2.2 Other Identifiers
2.2.1 UNII
5SEB972CO4
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1599440-13-7

2. Mc-ggfg-dxd(1)

3. 5seb972co4

4. N-((s)-10-benzyl-1-(((1s,9s)-9-ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1h,12h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinolin-1-yl)amino)-1,6,9,12,15-pentaoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-yl)-6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamide

5. 6-(2,5-dioxopyrrol-1-yl)-n-[2-[[2-[[(2s)-1-[[2-[[2-[[(10s,23s)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

6. Deruxtecan [usan]

7. Unii-5seb972co4

8. Maaa-1162a

9. Schembl17003548

10. Ex-a4318

11. Hy-13631e

12. Deruxtecan Pyrrole-2,5-dione

13. Akos040741623

14. At21794

15. Ms-31882

16. Cs-0045125

17. A937678

18. N-((s)-5-(2-amino-2-oxoethyl)-7-benzyl-1-(((1s,9s)-9-ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1h,12h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinolin-1-yl)amino)-1,6,9,12-tetraoxo-3-oxa-5,8,11-triazatridecan-13-yl)-6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamide

19. N-(6-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)-1-oxohexyl)glycylglycyl-l-phenylalanyl-n-((2-(((1s,9s)-9-ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1h,12h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinolin-1-yl)amino)-2-oxoethoxy

20. N-(6-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)-1-oxohexyl)glycylglycyl-l-phenylalanyl-n-((2-(((1s,9s)-9-ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1h,12h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinolin-1-yl)amino)-2-oxoethoxy)methyl)glycinamide

2.4 Create Date
2016-02-23
3 Chemical and Physical Properties
Molecular Weight 1034.1 g/mol
Molecular Formula C52H56FN9O13
XLogP3-0.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area301
Heavy Atom Count75
Formal Charge0
Complexity2360
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

API SUPPLIERS

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Chongqing Sintaho Pharmaceutical

China

USDMF, CEP/COS, JDMF, EU-WC, NDC, KDMF, VMF, Others

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PharmaVenue
Not Confirmed
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Virtual BoothChongqing Sintaho Pharma: A trusted partner globally for chemosynthetic APIs.

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USDMF CEP/COS JDMF EU-WC NDC KDMF VMF Others AUDIT
Chongqing Sintaho Pharmaceutical

02

Shanghai Minbiotech

China

USDMF, CEP/COS, JDMF, EU-WC, NDC, KDMF, VMF, Others

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PharmaVenue
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Virtual BoothShanghai Minbiotech is the leading producer of biopharmaceuticals and a variety of high-end generic & innovative drugs.

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Shanghai Minbiotech CB

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Daiichi Sankyo

Japan

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Daiichi Sankyo

Japan

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Daiichi Sankyo

Japan

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Daiichi Sankyo

Japan

USDMF, CEP/COS, JDMF, EU-WC, NDC, KDMF, VMF, Others

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Lonza Inc & Lonza America Inc

U.S.A

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Lonza Inc & Lonza America Inc

U.S.A

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CARBOGEN AMCIS AG

Switzerland

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CARBOGEN AMCIS AG

Switzerland

USDMF, CEP/COS, JDMF, EU-WC, NDC, KDMF, VMF, Others

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USDMF

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Daiichi Sankyo Co Ltd

Japan

USDMF

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PharmaVenue
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GDUFA

DMF Review : N/A

Rev. Date :

Pay. Date :

DMF Number : 30003

Submission : 2015-12-09

Status : Active

Type : II

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Daiichi Sankyo Co Ltd

Japan

USDMF

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PharmaVenue
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GDUFA

DMF Review : N/A

Rev. Date :

Pay. Date :

DMF Number : 34021

Submission : 2019-07-31

Status : Active

Type : II

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Listed Suppliers

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Virtual BoothChongqing Sintaho Pharma: A trusted partner globally for chemosynthetic APIs.

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Deruxtecan

About the Company : Sintaho Pharmaceutical Co., Ltd., located in Chongqing, China, contributes to being the most dependable partner for global pharmaceutical companies. Sintaho specializes in chemosyn...

Sintaho Pharmaceutical Co., Ltd., located in Chongqing, China, contributes to being the most dependable partner for global pharmaceutical companies. Sintaho specializes in chemosynthetic APIs (application contains oncology, nervous system, and metabolic diseases and etc.,) with a product portfolio ranging from small molecule APIs, ADC compounds (linkers and payloads) to polypeptides, also provides CDMO services of cytotoxic and OEB4/5 grade APIs.
Chongqing Sintaho Pharmaceutical

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PharmaVenue
Not Confirmed
  • fda
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  • WHO-GMP

Virtual BoothShanghai Minbiotech is the leading producer of biopharmaceuticals and a variety of high-end generic & innovative drugs.

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Deruxtecan

About the Company : ​Headquartered in Fengxian District, Shanghai Minbiotech Co., Ltd. is a company specializing in the R&D and production of advanced pharmaceutical intermediates and biological API...

​Headquartered in Fengxian District, Shanghai Minbiotech Co., Ltd. is a company specializing in the R&D and production of advanced pharmaceutical intermediates and biological APIs. There are more than 1000 square meters of R&D centers in Nantong, Jiangsu and Jinan, Shandong, with more than 13,000㎡ of production sites. While supplying products to customers, the company also provides services such as technology development, technology transfer and technology exchange, aiming to provide customers with comprehensive supply and solutions in the biomedical industry.
Shanghai Minbiotech CB
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