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CHEMISTRY
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DEVELOPMENTS

1 Drugs in Development

1 Drugs in Development

Synopsis

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Chemistry

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Also known as: Satoreotide dota, Satoreotide tetraxetan, Ec1o2fb9fv, Dota-jr-11, 1039726-31-2, Unii-ec1o2fb9fv

Molecular Formula

C₇₄H₉₈ClN₁₉O₂₁S₂

Molecular Weight

1689.3 g/mol

InChI Key

ZJZDXGQUNVNYQP-MXEXKMKYSA-N

FDA UNII

EC1O2FB9FV

1 2D Structure

Satoreotide Tetraxetan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[2-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2.1.2 InChI

InChI=1S/C74H98ClN19O21S2/c1-41(95)63-72(113)87-57(70(111)83-51(64(77)105)30-45-11-19-49(96)20-12-45)40-117-116-39-56(86-67(108)52(31-42-5-13-46(75)14-6-42)81-59(98)35-91-22-24-92(36-60(99)100)26-28-94(38-62(103)104)29-27-93(25-23-91)37-61(101)102)71(112)85-54(33-43-7-15-47(16-8-43)79-66(107)55-34-58(97)89-74(115)88-55)69(110)84-53(32-44-9-17-48(18-10-44)80-73(78)114)68(109)82-50(65(106)90-63)4-2-3-21-76/h5-20,41,50-57,63,95-96H,2-4,21-40,76H2,1H3,(H2,77,105)(H,79,107)(H,81,98)(H,82,109)(H,83,111)(H,84,110)(H,85,112)(H,86,108)(H,87,113)(H,90,106)(H,99,100)(H,101,102)(H,103,104)(H3,78,80,114)(H2,88,89,97,115)/t41-,50+,51-,52+,53-,54+,55+,56-,57+,63+/m1/s1

2.1.3 InChI Key

ZJZDXGQUNVNYQP-MXEXKMKYSA-N

2.1.4 Canonical SMILES

CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CC=C(C=C2)NC(=O)N)CC3=CC=C(C=C3)NC(=O)C4CC(=O)NC(=O)N4)NC(=O)C(CC5=CC=C(C=C5)Cl)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)N)O

2.1.5 Isomeric SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CC=C(C=C2)NC(=O)N)CC3=CC=C(C=C3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CC5=CC=C(C=C5)Cl)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CC7=CC=C(C=C7)O)C(=O)N)O

2.2 Other Identifiers

2.2.1 UNII

EC1O2FB9FV

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Satoreotide Dota

2. Satoreotide Tetraxetan

3. Ec1o2fb9fv

4. Dota-jr-11

5. 1039726-31-2

6. Unii-ec1o2fb9fv

7. Chembl4297531

8. Ex-a5520

9. Satoreotide Tetraxetan [inn]

10. 1638746-89-0

11. D-tyrosinamide, 4-chloro-n-(2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl)acetyl)-l-phenylalanyl-d-cysteinyl-4-((((4s)-hexahydro-2,6-dioxo-4-pyrimidinyl)carbonyl)amino)-l-phenylalanyl-4-((aminocarbonyl)amino)-d-phenylalanyl-l-lysyl-l-threonyl-l-cysteinyl-, Cyclic (2->7)-disulfide

2.4 Create Date

2008-09-22

3 Chemical and Physical Properties

Molecular Formula	C₇₄H₉₈ClN₁₉O₂₁S₂
Molecular Weight	1689.3 g/mol
XLogP3	-8.5
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	28
Rotatable Bond Count	30
Exact Mass	1687.6314613 g/mol
Monoisotopic Mass	1687.6314613 g/mol
Topological Polar Surface Area	660 Å²
Heavy Atom Count	117
Formal Charge	0
Complexity	3370
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1