ID: ALA2424869

Max Phase: Preclinical

Molecular Formula: C18H17N3O6

Molecular Weight: 371.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccco2)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C18H17N3O6/c1-20-13-6-3-2-5-12(13)17(24)21(18(20)25)8-10-27-15(22)11-19-16(23)14-7-4-9-26-14/h2-7,9H,8,10-11H2,1H3,(H,19,23)

Standard InChI Key:  WMLRZPTYVLLYBX-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: 371.35

Molecular Weight (Monoisotopic): 371.1117

AlogP: 0.27

#Rotatable Bonds: 6

Polar Surface Area: 112.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.95

CX Basic pKa:

CX LogP: 0.39

CX LogD: 0.39

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.61

References

1. Ji Q, Yang D, Deng Q, Ge Z, Yuan L.  (2013)  Design, synthesis, and evaluation of novel 1-methyl-3-substituted quinazoline-2,4-dione derivatives as antimicrobial agents,  [10.1007/s00044-013-0813-z]

2. Khan I, Ibrar A, Ahmed W, Saeed A..  (2015)  Synthetic approaches, functionalization and therapeutic potential of quinazoline and quinazolinone skeletons: the advances continue.,  90  [PMID:25461317] [10.1016/j.ejmech.2014.10.084]

Source

Source(1):

• Scientific Literature