6-Bromo-8-methyl-2-(3-(naphthalen-1-yl)-1H-pyrazol-4-yl)-2,3-dihydroquinazolin-4(1H)-one

ID: ALA4176916

Chembl Id: CHEMBL4176916

PubChem CID: 145972219

Max Phase: Preclinical

Molecular Formula: C22H17BrN4O

Molecular Weight: 433.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Br)cc2c1NC(c1c[nH]nc1-c1cccc3ccccc13)NC2=O

Standard InChI:  InChI=1S/C22H17BrN4O/c1-12-9-14(23)10-17-19(12)25-21(26-22(17)28)18-11-24-27-20(18)16-8-4-6-13-5-2-3-7-15(13)16/h2-11,21,25H,1H3,(H,24,27)(H,26,28)

Standard InChI Key:  HMTOXAAOXBALFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4176916

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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: 433.31

Molecular Weight (Monoisotopic): 432.0586

AlogP: 5.15

#Rotatable Bonds: 2

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: 11.02

CX Basic pKa: 2.20

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -0.86

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]

2. Zhang H, Yu P, Lin H, Jin Z, Zhao S, Zhang Y, Xu Q, Jin H, Liu Z, Yang W, Zhang L..  (2021)  The Discovery of Novel ACA Derivatives as Specific TRPM2 Inhibitors that Reduce Ischemic Injury Both In Vitro and In Vivo.,  64  (7.0): [PMID:33784097] [10.1021/acs.jmedchem.0c02129]

Source

Source(1):

• Scientific Literature