ID: ALA1277325

Max Phase: Preclinical

Molecular Formula: C21H15Cl2N5O2

Molecular Weight: 440.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C21H15Cl2N5O2/c1-30-9-8-27-11-24-19-17(21(27)29)18-20(26-16-5-3-2-4-15(16)25-18)28(19)12-6-7-13(22)14(23)10-12/h2-7,10-11H,8-9H2,1H3

Standard InChI Key:  RVJYCESNQGBLLB-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: 440.29

Molecular Weight (Monoisotopic): 439.0603

AlogP: 4.24

#Rotatable Bonds: 4

Polar Surface Area: 74.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.01

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.74

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