2-((6-(3,5-dimethylisoxazol-4-yl)-1-methyl-2-oxo-4-phenyl-1,4-dihydroquinazolin-3(2H)-yl)methyl)-1H-benzo[d]imidazole-4-carboxamide

ID: ALA5189535

Chembl Id: CHEMBL5189535

PubChem CID: 162717039

Max Phase: Preclinical

Molecular Formula: C29H26N6O3

Molecular Weight: 506.57

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C

Standard InChI:  InChI=1S/C29H26N6O3/c1-16-25(17(2)38-33-16)19-12-13-23-21(14-19)27(18-8-5-4-6-9-18)35(29(37)34(23)3)15-24-31-22-11-7-10-20(28(30)36)26(22)32-24/h4-14,27H,15H2,1-3H3,(H2,30,36)(H,31,32)

Standard InChI Key:  JHEWPSFLMCUPRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5189535

   ---

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: 506.57

Molecular Weight (Monoisotopic): 506.2066

AlogP: 5.10

#Rotatable Bonds: 5

Polar Surface Area: 121.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.31

CX Basic pKa: 3.99

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -0.97

References

1. Huang SH, Cao R, Lin QW, Wu SQ, Gao LL, Sun Q, Zhu QH, Zou Y, Xu YG, Wang SP..  (2022)  Design, synthesis and mechanism studies of novel dual PARP1/BRD4 inhibitors against pancreatic cancer.,  230  [PMID:35091172] [10.1016/j.ejmech.2022.114116]

Source

Source(1):

• Scientific Literature