MOLIBRESIB

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Synonyms
Status
Molecule Category Free-form
UNII 5QIO6SRZ2R
EPA CompTox DTXSID60677590

Structure

InChI Key AAAQFGUYHFJNHI-SFHVURJKSA-N
Smiles 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

Mechanism of Action Action Reference
Bromodomain and extra-terminal motif (BET) inhibitor INHIBITOR Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Epigenetic regulator Reader Bromodomain
440 20-810 19-230 23-200 20.08
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
270-700 20-800 19-230 23-200 20.08

Cross References

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