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CHEMISTRY
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DEVELOPMENTS

7 Drugs in Development

7 Drugs in Development

Synopsis

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Chemistry

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Also known as: Rmc-6236, Rmc6236, Ras inhibitor a122, A1ahb, Schembl25774297, Ex-a6631b

Molecular Formula

C₄₄H₅₈N₈O₅S

Molecular Weight

811.0 g/mol

InChI Key

FVICRBSEYSHKFY-JYQNNKODSA-N

1 2D Structure

RMC-6236

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S)-N-[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)pyridin-3-yl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-2-methylcyclopropane-1-carboxamide

2.1.2 InChI

InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53)/t26-,27-,30-,34-,35-/m0/s1

2.1.3 InChI Key

FVICRBSEYSHKFY-JYQNNKODSA-N

2.1.4 Canonical SMILES

CCN1C2=C3C=C(C=C2)C4=CSC(=N4)CC(C(=O)N5CCCC(N5)C(=O)OCC(CC3=C1C6=C(N=CC(=C6)N7CCN(CC7)C)C(C)OC)(C)C)NC(=O)C8CC8C

2.1.5 Isomeric SMILES

CCN1C2=C3C=C(C=C2)C4=CSC(=N4)C[C@@H](C(=O)N5CCC[C@H](N5)C(=O)OCC(CC3=C1C6=C(N=CC(=C6)N7CCN(CC7)C)[C@H](C)OC)(C)C)NC(=O)[C@H]8C[C@@H]8C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Rmc-6236

2. Rmc6236

3. Ras Inhibitor A122

4. A1ahb

5. Schembl25774297

6. Ex-a6631b

7. Gtpl13368

8. Glxc-27997

9. Nsc852671

10. Nsc-852671

11. Hy-148439

12. Cs-0626513

13. Pyridazinacycloundecaphane-4-yl)-2-methylcyclopropane-1-carboxamide

14. (1s,2s)-n-((63s,4s,z)-11-ethyl-12-(2-((s)-1-methoxyethyl)-5-(4-methylpiperazin-1-yl)pyridin-3-yl )-10,10-dimethyl-5,7-dioxo-61,62,63,64,65,66-hexahydro-11h-8-oxa-2(4,2)-thiazola-1(5,3)-indola -6(1,3)-

2.3 Create Date

2022-08-27

3 Chemical and Physical Properties

Molecular Formula	C₄₄H₅₈N₈O₅S
Molecular Weight	811.0 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	162
Heavy Atom Count	58
Formal Charge	0
Complexity	1470
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1