6-Chloro-8-iodo-2-(3-(4-nitrophenyl)-1H-pyrazol-4-yl)-2,3-dihydroquinazolin-4(1H)-one

ID: ALA4167763

Chembl Id: CHEMBL4167763

PubChem CID: 145954584

Max Phase: Preclinical

Molecular Formula: C17H11ClIN5O3

Molecular Weight: 495.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(c2c[nH]nc2-c2ccc([N+](=O)[O-])cc2)Nc2c(I)cc(Cl)cc21

Standard InChI:  InChI=1S/C17H11ClIN5O3/c18-9-5-11-15(13(19)6-9)21-16(22-17(11)25)12-7-20-23-14(12)8-1-3-10(4-2-8)24(26)27/h1-7,16,21H,(H,20,23)(H,22,25)

Standard InChI Key:  VPCIWOYZMIDUFD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4167763

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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: 495.66

Molecular Weight (Monoisotopic): 494.9595

AlogP: 4.10

#Rotatable Bonds: 3

Polar Surface Area: 112.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: 2.14

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.29

Np Likeness Score: -1.37

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