4'-(2-((6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-4-methylbiphenyl-3-carboxamide

ID: ALA5208895

PubChem CID: 168294726

Max Phase: Preclinical

Molecular Formula: C48H51ClN8O4S

Molecular Weight: 871.51

Names and Identifiers

Canonical SMILES:  CCN(c1cc(-c2ccc(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1

Standard InChI:  InChI=1S/C48H51ClN8O4S/c1-8-56(37-17-19-61-20-18-37)41-23-34(22-38(29(41)5)46(59)50-25-39-26(2)21-27(3)51-47(39)60)32-11-15-36(16-12-32)52-42(58)24-40-45-55-54-31(7)57(45)48-43(28(4)30(6)62-48)44(53-40)33-9-13-35(49)14-10-33/h9-16,21-23,37,40H,8,17-20,24-25H2,1-7H3,(H,50,59)(H,51,60)(H,52,58)/t40-/m0/s1

Standard InChI Key:  CDVTZOWUGGSAKH-FAIXQHPJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5208895

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 871.51

Molecular Weight (Monoisotopic): 870.3443

AlogP: 9.04

#Rotatable Bonds: 11

Polar Surface Area: 146.60

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.63

CX Basic pKa: 5.01

CX LogP: 7.25

CX LogD: 7.24

Aromatic Rings: 6

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: -1.26

References

1. Guo Z, Sun Y, Liang L, Lu W, Luo B, Wu Z, Huo B, Hu Y, Huang P, Wu Q, Wen S..  (2022)  Design and Synthesis of Dual EZH2/BRD4 Inhibitors to Target Solid Tumors.,  65  (9.0): [PMID:35500243] [10.1021/acs.jmedchem.1c01876]

Source

Source(1):

• Scientific Literature