BIRABRESIB

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Synonyms
Status
Molecule Category Free-form
UNII X40LKS49S3

Structure

InChI Key GNMUEVRJHCWKTO-FQEVSTJZSA-N
Smiles Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChI
InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H22ClN5O2S
Molecular Weight 492.0
AlogP 5.53
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 92.4
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Pharmacology

Mechanism of Action Action Reference
Bromodomain and extra-terminal motif (BET) inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Reader Bromodomain
- 9.2-197 - 4-33.2 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
80 6.3-820 - 4-33.2 -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL3581647
DrugBank DB15189
FDA SRS X40LKS49S3
Guide to Pharmacology 8359
PDB 6JE
PubChem 9936746
SureChEMBL SCHEMBL2898131
ZINC ZINC000003960759
CONTENTS