ID: ALA1277052

Max Phase: Preclinical

Molecular Formula: C22H18N4O3

Molecular Weight: 386.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2nc3ccccc3n3cc4c(=O)n(C)c(=O)n(C)c4c23)cc1

Standard InChI:  InChI=1S/C22H18N4O3/c1-24-19-15(21(27)25(2)22(24)28)12-26-17-7-5-4-6-16(17)23-18(20(19)26)13-8-10-14(29-3)11-9-13/h4-12H,1-3H3

Standard InChI Key:  UGTLTFJXHCGKQH-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: 386.41

Molecular Weight (Monoisotopic): 386.1379

AlogP: 2.71

#Rotatable Bonds: 2

Polar Surface Area: 70.53

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:

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.77

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