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].
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
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UniChem Compound Search for chemical match using the InChIKey SKDNDJWEBPQKCS-CLHVYKLBSA-N
UniChem Connectivity Search for chemical match using the InChIKey SKDNDJWEBPQKCS-CLHVYKLBSA-N