N-[3-(4-Fluoro-phenyl)-5,7-dimethyl-pyrido[3,4-e][1,2,4]triazin-8-yl]-benzamide

ID: ALA311240

Chembl Id: CHEMBL311240

Cas Number: 121845-84-9

PubChem CID: 516632

Max Phase: Preclinical

Molecular Formula: C21H16FN5O

Molecular Weight: 373.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(C)c2nc(-c3ccc(F)cc3)nnc2c1NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C21H16FN5O/c1-12-17-19(26-27-20(24-17)14-8-10-16(22)11-9-14)18(13(2)23-12)25-21(28)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,25,28)

Standard InChI Key:  MZAJNFCBMONLLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA311240

   N-(3-(4-Fluoro-phenyl)-5,7-dimethyl-pyrido(3,4-e)(1,2,4)triazin-8-yl)-benzamide

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: 373.39

Molecular Weight (Monoisotopic): 373.1339

AlogP: 4.10

#Rotatable Bonds: 3

Polar Surface Area: 80.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.03

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.40

References

1. Reich MF, Fabio PF, Lee VJ, Kuck NA, Testa RT..  (1989)  Pyrido[3,4-e]-1,2,4-triazines and related heterocycles as potential antifungal agents.,  32  (11): [PMID:2810336] [10.1021/jm00131a010]

Source

Source(1):

• Scientific Literature