4-allyl-7-fluoro-6-(7-methyl-4-oxo-5-(trifluoromethyl)-4,7-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA2253453

Chembl Id: CHEMBL2253453

PubChem CID: 25138843

Max Phase: Preclinical

Molecular Formula: C17H12F4N6O3

Molecular Weight: 424.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCN1C(=O)COc2cc(F)c(-n3nnc4c(c(C(F)(F)F)nn4C)c3=O)cc21

Standard InChI:  InChI=1S/C17H12F4N6O3/c1-3-4-26-10-6-9(8(18)5-11(10)30-7-12(26)28)27-16(29)13-14(17(19,20)21)23-25(2)15(13)22-24-27/h3,5-6H,1,4,7H2,2H3

Standard InChI Key:  HGENQNFGKYMZGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253453

   7-Fluoro-6-[7-methyl-4-oxo-5-(trifluoromethyl)pyrazolo[3,4-d]triazin-3-yl]-4-prop-2-enyl-1,4-benzoxazin-3-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: 424.31

Molecular Weight (Monoisotopic): 424.0907

AlogP: 1.58

#Rotatable Bonds: 3

Polar Surface Area: 95.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.77

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