molibresib   Click here for help

GtoPdb Ligand ID: 7033

Synonyms: CS-0717 | GSK 525762A | GSK-525762 | GSK525762 | I-BET-762 | I-BET762
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: I-BET compounds such as molibresib are acetyl histone mimetics.

According to GSK's pipeline web resource they have terminated development of molibresib in cancer, as their emerging data did not support progression.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 80.88
Molecular weight 423.15
XLogP 5.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCNC(=O)CC1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)ccc(c2)OC
Isomeric SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)ccc(c2)OC
InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
InChI Key AAAQFGUYHFJNHI-SFHVURJKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
International Nonproprietary Names Click here for help
INN number INN
10533 molibresib
Synonyms Click here for help
CS-0717 | GSK 525762A | GSK-525762 | GSK525762 | I-BET-762 | I-BET762
Database Links Click here for help
CAS Registry No. 1260907-17-2
ChEMBL Ligand CHEMBL1232461
GtoPdb PubChem SID 178103612
PubChem CID 46943432
RCSB PDB Ligand EAM
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SynPHARM 79905 (in complex with bromodomain containing 2)
79904 (in complex with bromodomain containing 4)

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Tocris
I-BET 762
Cat. No. 6521