ID: ALA1277231

Max Phase: Preclinical

Molecular Formula: C19H19N5O

Molecular Weight: 333.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCCC

Standard InChI:  InChI=1S/C19H19N5O/c1-3-5-11-24-17-15(19(25)23(10-4-2)12-20-17)16-18(24)22-14-9-7-6-8-13(14)21-16/h4,6-9,12H,2-3,5,10-11H2,1H3

Standard InChI Key:  JQKWOUWHWOHAQO-UHFFFAOYSA-N

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

Properties

Molecular Weight: 333.40

Molecular Weight (Monoisotopic): 333.1590

AlogP: 3.28

#Rotatable Bonds: 5

Polar Surface Area: 65.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.40

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -1.29

References

1. Carosati E, Sforna G, Pippi M, Marverti G, Ligabue A, Guerrieri D, Piras S, Guaitoli G, Luciani R, Costi MP, Cruciani G..  (2010)  Ligand-based virtual screening and ADME-tox guided approach to identify triazolo-quinoxalines as folate cycle inhibitors.,  18  (22): [PMID:20951595] [10.1016/j.bmc.2010.09.065]

Source

Source(1):

• Scientific Literature