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Molibresib besylate

CAT: 0926-VAD04920-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-VAD04920-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1895049-20-3
Smiles
CCNC (=O) CC1C2=NN=C (N2C3=C (C=C (C=C3) OC) C (=N1) C4=CC=C (C=C4) Cl) C.C1=CC=C (C=C1) S (=O) (=O) O
Molecular Formula
C28H28ClN5O5S
Molecular Weight
582.1 g/mol
Controlled
Yes

Chemical Information

Molibresib Besylate

Molibresib Besylate is the besylate salt of molibresib, a small molecule inhibitor of the BET (Bromodomain and Extra-Terminal) family of bromodomain-containing proteins with potential antineoplastic activity. Upon administration, molibresib binds to the acetylated lysine recognition motifs on the bromodomain of BET proteins, thereby preventing the interaction between the BET proteins and acetylated histone peptides. This disrupts chromatin remodeling and gene expression. Prevention of the expression of certain growth-promoting genes may lead to an inhibition of tumor cell growth. Characterized by a tandem repeat of bromodomain at the N-terminus, BET proteins, comprising of BRD2, BRD3, BRD4 and BRDT, are transcriptional regulators that play an important role during development and cellular growth.

CAS Number1895049-20-3
PubChem CID133082230
IUPAC Namebenzenesulfonic acid;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
Molecular FormulaC28H28ClN5O5S
Molecular Weight582.1
Topological Polar Surface Area144
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity823
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.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C22H22ClN5O2.C6H6O3S/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;7-10(8,9)6-4-2-1-3-5-6/h5-11,18H,4,12H2,1-3H3,(H,24,29);1-5H,(H,7,8,9)/t18-;/m0./s1
InChIKey
UQGMFOYDYUZADE-FERBBOLQSA-N
Chemical Structure
2D Structure
2D structure of Molibresib Besylate
CAS: 1895049-20-3
CID: 133082230
Formula: C28H28ClN5O5S
MW: 582.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass581.1499679
Monoisotopic Mass581.1499679
Topological Polar Surface Area144 Ų
Heavy Atom Count40
Formal Charge0
Complexity823
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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