2-(3-([1,1'-Biphenyl]-4-yl)-1H-pyrazol-4-yl)-6-chloro-8-methyl-2,3-dihydroquinazolin-4(1H)-one

ID: ALA4164806

Chembl Id: CHEMBL4164806

PubChem CID: 145959316

Max Phase: Preclinical

Molecular Formula: C24H19ClN4O

Molecular Weight: 414.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc2c1NC(c1c[nH]nc1-c1ccc(-c3ccccc3)cc1)NC2=O

Standard InChI:  InChI=1S/C24H19ClN4O/c1-14-11-18(25)12-19-21(14)27-23(28-24(19)30)20-13-26-29-22(20)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13,23,27H,1H3,(H,26,29)(H,28,30)

Standard InChI Key:  MCZZWDOZYKFILK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4164806

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.90

Molecular Weight (Monoisotopic): 414.1247

AlogP: 5.56

#Rotatable Bonds: 3

Polar Surface Area: 69.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.01

CX Basic pKa: 2.31

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.99

References

1. Zhang H, Liu H, Luo X, Wang Y, Liu Y, Jin H, Liu Z, Yang W, Yu P, Zhang L, Zhang L..  (2018)  Design, synthesis and biological activities of 2,3-dihydroquinazolin-4(1H)-one derivatives as TRPM2 inhibitors.,  152  [PMID:29723786] [10.1016/j.ejmech.2018.04.045]

Source

Source(1):

• Scientific Literature