ID: ALA1278130

Max Phase: Preclinical

Molecular Formula: C16H7Cl2F3N4

Molecular Weight: 383.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  FC(F)(F)c1nc2ccccc2n2c(-c3c(Cl)cccc3Cl)nnc12

Standard InChI:  InChI=1S/C16H7Cl2F3N4/c17-8-4-3-5-9(18)12(8)14-23-24-15-13(16(19,20)21)22-10-6-1-2-7-11(10)25(14)15/h1-7H

Standard InChI Key:  WTRRGKLODXSCQG-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: 383.16

Molecular Weight (Monoisotopic): 382.0000

AlogP: 5.27

#Rotatable Bonds: 1

Polar Surface Area: 43.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.48

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -1.48

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays