ID: ALA2424871

Max Phase: Preclinical

Molecular Formula: C22H21N3O5

Molecular Weight: 407.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)n(CCOC(=O)CNC(=O)/C=C\c2ccccc2)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C22H21N3O5/c1-24-18-10-6-5-9-17(18)21(28)25(22(24)29)13-14-30-20(27)15-23-19(26)12-11-16-7-3-2-4-8-16/h2-12H,13-15H2,1H3,(H,23,26)/b12-11-

Standard InChI Key:  UEUDEIFZKRMDBV-QXMHVHEDSA-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: 407.43

Molecular Weight (Monoisotopic): 407.1481

AlogP: 1.07

#Rotatable Bonds: 7

Polar Surface Area: 99.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.85

CX Basic pKa:

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.96

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]

Source

Source(1):

• Scientific Literature