MOLIBRESIB

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UKNOWN
UNII: 5QIO6SRZ2R

Structure
InChI Key AAAQFGUYHFJNHI-SFHVURJKSA-N
Smile CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22ClN5O2
Molecular Weight 423.9
AlogP 3.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 81.4
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Bromodomain and extra-terminal motif (BET) inhibitor Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Reader Bromodomain
440 20-740 19-99 23-200 20
Epigenetic regulator Writer Histone acetyltransferase p300/CBP family
- - 71000 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 2 D009369 ClinicalTrials
Carcinoma 1 D002277 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 95082
ChEMBL CHEMBL1232461
DrugBank DB16239
EPA CompTox DTXSID60677590
FDA SRS 5QIO6SRZ2R
Guide to Pharmacology 7033
PDB EAM
SureChEMBL SCHEMBL1872390
ZINC ZINC000058655571
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