ID: ALA2424864

Max Phase: Preclinical

Molecular Formula: C20H18N4O7

Molecular Weight: 426.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C20H18N4O7/c1-22-16-5-3-2-4-15(16)19(27)23(20(22)28)10-11-31-17(25)12-21-18(26)13-6-8-14(9-7-13)24(29)30/h2-9H,10-12H2,1H3,(H,21,26)

Standard InChI Key:  CWTBIOIYROCCKN-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: 426.39

Molecular Weight (Monoisotopic): 426.1175

AlogP: 0.58

#Rotatable Bonds: 7

Polar Surface Area: 142.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.63

CX Basic pKa:

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -1.54

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