3-(4-chloro-2-fluoro-5-hydroxyphenyl)-7-methyl-3H-pyrazolo[3,4-d][1,2,3]triazin-4(7H)-one

ID: ALA2253461

Chembl Id: CHEMBL2253461

PubChem CID: 25139001

Max Phase: Preclinical

Molecular Formula: C11H7ClFN5O2

Molecular Weight: 295.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1ncc2c(=O)n(-c3cc(O)c(Cl)cc3F)nnc21

Standard InChI:  InChI=1S/C11H7ClFN5O2/c1-17-10-5(4-14-17)11(20)18(16-15-10)8-3-9(19)6(12)2-7(8)13/h2-4,19H,1H3

Standard InChI Key:  GURWUMWSABURIU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253461

   3-(4-Chloro-2-fluoro-5-hydroxyphenyl)-7-methylpyrazolo[3,4-d]triazin-4-one

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: 295.66

Molecular Weight (Monoisotopic): 295.0272

AlogP: 1.01

#Rotatable Bonds: 1

Polar Surface Area: 85.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.22

CX Basic pKa:

CX LogP: 2.63

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -2.08

References

1. Li HB, Zhu YQ, Song XW, Hu FZ, Liu B, Li YH, Niu ZX, Liu P, Wang ZH, Song HB, Zou XM, Yang HZ..  (2008)  Novel protoporphyrinogen oxidase inhibitors: 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives.,  56  (20): [PMID:18808144] [10.1021/jf801774k]

Source

Source(1):

• Scientific Literature