inobrodib   Click here for help

GtoPdb Ligand ID: 13063

Synonyms: CCS-1477 | CCS1477
PDB Ligand
Compound class: Synthetic organic
Comment: Inobrodib (CCS1477) is an orally active, potent, and selective inhibitor of the bromodomains of the E1A binding protein p300 and CREB binding protein (CBP) histone acetyltransferases (HATs) [1-2,5].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 66.73
Molecular weight 534.6
XLogP 3.99
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC1=NOC(=C1C2=CC3=C(C=C2)N([C@H]4CC[C@@H](CC4)OC)C(=N3)[C@@H]5CCCC(=O)N5C6=CC=C(C(=C6)F)F)C
Isomeric SMILES O=C1N(C2=CC=C(F)C(F)=C2)[C@H](C3=NC4=CC(C5=C(C)ON=C5C)=CC=C4N3[C@H]6CC[C@H](OC)CC6)CCC1
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
InChI Key SKDNDJWEBPQKCS-CLHVYKLBSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
International Nonproprietary Names Click here for help
INN number INN
11833 inobrodib
Synonyms Click here for help
CCS-1477 | CCS1477
Database Links Click here for help
BindingDB Ligand 50602864
CAS Registry No. 2222941-37-7 (source: WHO INN record)
ChEMBL Ligand CHEMBL4785363
GtoPdb PubChem SID 491299845
PubChem CID 134457551
RCSB PDB Ligand JHL
Search Google for chemical match using the InChIKey SKDNDJWEBPQKCS-CLHVYKLBSA-N
Search Google for chemicals with the same backbone SKDNDJWEBPQKCS
Search PubMed clinical trials inobrodib
Search PubMed titles inobrodib
Search PubMed titles/abstracts inobrodib
UniChem Compound Search for chemical match using the InChIKey SKDNDJWEBPQKCS-CLHVYKLBSA-N
UniChem Connectivity Search for chemical match using the InChIKey SKDNDJWEBPQKCS-CLHVYKLBSA-N