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6 Drugs in Development

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Also known as: B7am3x83zo, 2301085-04-9, Unii-b7am3x83zo, Carbamic acid, n-(3-(((1,1-dimethylethyl)amino)sulfonyl)-4-(2-(trans-4-(((1-methylethoxy)carbonyl)amino)cyclohexyl)-5-thiazolyl)phenyl)-, 1-methylethyl ester, Emzadirib, Carbamic acid, n-[3-[[(1,1-dimethylethyl)amino]sulfonyl]-4-[2-[trans-4-[[(1-methylethoxy)carbonyl]amino]cyclohexyl]-5-thiazolyl]phenyl]-, 1-methylethyl ester

Molecular Formula

C₂₇H₄₀N₄O₆S₂

Molecular Weight

580.8 g/mol

InChI Key

OVXFEICGTUUFPE-UHFFFAOYSA-N

FDA UNII

B7AM3X83ZO

1 2D Structure

Rad51-IN-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl N-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3-thiazol-5-yl]phenyl]carbamate

2.1.2 InChI

InChI=1S/C27H40N4O6S2/c1-16(2)36-25(32)29-19-10-8-18(9-11-19)24-28-15-22(38-24)21-13-12-20(30-26(33)37-17(3)4)14-23(21)39(34,35)31-27(5,6)7/h12-19,31H,8-11H2,1-7H3,(H,29,32)(H,30,33)

2.1.3 InChI Key

OVXFEICGTUUFPE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)OC(=O)NC1CCC(CC1)C2=NC=C(S2)C3=C(C=C(C=C3)NC(=O)OC(C)C)S(=O)(=O)NC(C)(C)C

2.2 Other Identifiers

2.2.1 UNII

B7AM3X83ZO

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. B7am3x83zo

2. 2301085-04-9

3. Unii-b7am3x83zo

4. Carbamic Acid, N-(3-(((1,1-dimethylethyl)amino)sulfonyl)-4-(2-(trans-4-(((1-methylethoxy)carbonyl)amino)cyclohexyl)-5-thiazolyl)phenyl)-, 1-methylethyl Ester

5. Emzadirib

6. Carbamic Acid, N-[3-[[(1,1-dimethylethyl)amino]sulfonyl]-4-[2-[trans-4-[[(1-methylethoxy)carbonyl]amino]cyclohexyl]-5-thiazolyl]phenyl]-, 1-methylethyl Ester

7. Emzadirib [usan]

8. Schembl20789147

9. Schembl20789150

10. Schembl20789280

11. Schembl20807298

12. Schembl20809820

13. Cyt0851

14. Cyt 0851 [who-dd]

15. Cyt-0851

16. Akos040736545

17. Ms-30423

18. Hy-111887

19. Cs-0093346

20. 1-methylethyl N-[3-[[(1,1-dimethylethyl)amino]sulfonyl]-4-[2-[trans-4-[[(1-methylethoxy)carbonyl]amino]cyclohexyl]-5-thiazolyl]phenyl]carbamate

2.4 Create Date

2019-03-23

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₀N₄O₆S₂
Molecular Weight	580.8 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	11
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	172
Heavy Atom Count	39
Formal Charge	0
Complexity	926
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1