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Molibresib

CAT: 0931-T1906-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T1906-02Size:2 mg
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CAS Number
1260907-17-2
Target
Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic
Purity
0.9908
Bioactivity
Molibresib (GSK525762) is an inhibitor of BET proteins (IC50: about 35 nM) .
Smiles
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
Molecular Formula
C22H22ClN5O2
Molecular Weight
423.9
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide

Molibresib is a member of the class of triazolobenzodiazepine that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine substituted by methyl, 2-(ethylamino)-2-oxoethyl, 4-chlorophenyl, and methoxy groups at positions 1, 4S, 6, and 8, respectively. It is an orally bioavailable inhibitor of BET family of proteins that has demonstrated antitumour activity in preclinical models of solid and hematologic malignancies. It has a role as a bromodomain-containing protein 4 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a secondary carboxamide, a triazolobenzodiazepine, an aromatic ether and a member of monochlorobenzenes.

CAS Number1260907-17-2
PubChem CID46943432
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
Molecular FormulaC22H22ClN5O2
Molecular Weight423.9
XLogP2.9
Topological Polar Surface Area81.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity639
SMILES
CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C
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
InChIKey
AAAQFGUYHFJNHI-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of (4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide
CAS: 1260907-17-2
CID: 46943432
Formula: C22H22ClN5O2
MW: 423.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight423.9
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass423.1462027
Monoisotopic Mass423.1462027
Topological Polar Surface Area81.4 Ų
Heavy Atom Count30
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BUP12090-01Molibresib
VAD04920-01Molibresib besylate
HY-13032B-01Molibresib (besylate)
A21855-100Molibresib besylate 100mg
A21855-10Molibresib besylate 10mg
A21855-50Molibresib besylate 50mg
A21855-5Molibresib besylate 5mg
A21855-200Molibresib besylate 200mg
A21855-2Molibresib besylate 2mg
C12512-10mM/1mLMolibresib (I-BET-762)

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