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Also known as: Ccs-1477, 2222941-37-7, Inobrodib [inn], Inobrodib [usan], Ccs1477, Bw5qa5gew7

Molecular Formula

C₃₀H₃₂F₂N₄O₃

Molecular Weight

534.6 g/mol

InChI Key

SKDNDJWEBPQKCS-RIQBOWGZSA-N

FDA UNII

BW5QA5GEW7

Inobrodib is an orally bioavailable, small molecule inhibitor of the highly conserved bromodomains of the histone acetyltransferase (HAT) paralogs, p300 (E1A-associated protein p300; p300 HAT) and CREB binding protein (CBP), with potential antineoplastic activity. Upon oral administration, inobrodib selectively and reversibly binds to the bromodomains of p300 and CBP. This disrupts the acetylation of histones and other proteins and prevents the co-activation of key transcription factors that contribute to tumor progression including the androgen receptor (AR), androgen receptor splice variants (AR-SV), hypoxia-inducible factor 1-alpha (HIF-1-alpha) and Myc proto-oncogene protein (c-Myc). The HAT paralogs p300 and CBP are key transcriptional co-activators that are essential for a multitude of cellular processes and are implicated in the progression and therapeutic resistance of certain cancers.

1 2D Structure

Inobrodib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one

2.1.2 InChI

InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20?,22?,27-/m0/s1

2.1.3 InChI Key

SKDNDJWEBPQKCS-RIQBOWGZSA-N

2.1.4 Canonical SMILES

CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)C4CCCC(=O)N4C5=CC(=C(C=C5)F)F)C6CCC(CC6)OC

2.1.5 Isomeric SMILES

CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)[C@@H]4CCCC(=O)N4C5=CC(=C(C=C5)F)F)C6CCC(CC6)OC

2.2 Other Identifiers

2.2.1 UNII

BW5QA5GEW7

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (6s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl)piperidin-2-one

2. Ccs-1477

3. Ccs1477

2.3.2 Depositor-Supplied Synonyms

1. Ccs-1477

2. 2222941-37-7

3. Inobrodib [inn]

4. Inobrodib [usan]

5. Ccs1477

6. Bw5qa5gew7

7. Cbp-in-1

8. P300/cbp Bromodomain Inhibitor Ccs1477

9. (s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-((1r,4s)-4-methoxycyclohexyl)-1h-benzo[d]imidazol-2-yl)piperidin-2-one

10. (s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-(trans-4-methoxycyclohexyl)-1h-benzo[d]imidazol-2-yl)piperidin-2-one

11. (6s)-1-[3,4-bis(fluoranyl)phenyl]-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one

12. (s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-((1r,4s)-4-methoxycyclohexyl)-1h-benzo(d)imidazol-2-yl)piperidin-2-one

13. 2-piperidinone, 1-(3,4-difluorophenyl)-6-(5-(3,5-dimethyl-4-isoxazolyl)-1-(trans-4-methoxycyclohexyl)-1h-benzimidazol-2-yl)-, (6s)-

14. 2-piperidinone, 1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-4-isoxazolyl)-1-(trans-4-methoxycyclohexyl)-1h-benzimidazol-2-yl]-, (6s)-

15. Ccs1477; Inobrodib

16. Unii-bw5qa5gew7

17. Chembl4785363

18. Schembl20094038

19. Schembl21515367

20. Schembl22134021

21. Schembl23433835

22. Ccs-1477 [who-dd]

23. Ex-a3687

24. Nsc818619

25. S9667

26. Who 11833

27. Ccs-1477 (cbp-in-1)

28. Nsc-818619

29. Hy-111784

30. Cs-0091862

31. A930140

32. (6s)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one

33. (6s)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(trans-4-methoxycyclohexyl)-1h-benzimidazol-2-yl]piperidin-2-one

34. (s)-1-(3,4-difluorophenyl)-6-(5-(3,5-dimethylisoxazol-4-yl)-1-(4-methoxycyclohexyl)-1h-benzo[d]imidazol-2-yl)piperidin-2-one

35. Jhl

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₂F₂N₄O₃
Molecular Weight	534.6 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	534.24424722 g/mol
Monoisotopic Mass	534.24424722 g/mol
Topological Polar Surface Area	73.4 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	860
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1