ID: ALA2424866

Max Phase: Preclinical

Molecular Formula: C21H21N3O5

Molecular Weight: 395.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)NCC(=O)OCCn2c(=O)c3ccccc3n(C)c2=O)cc1

Standard InChI:  InChI=1S/C21H21N3O5/c1-14-7-9-15(10-8-14)19(26)22-13-18(25)29-12-11-24-20(27)16-5-3-4-6-17(16)23(2)21(24)28/h3-10H,11-13H2,1-2H3,(H,22,26)

Standard InChI Key:  OARFXTAPBFCISR-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: 395.42

Molecular Weight (Monoisotopic): 395.1481

AlogP: 0.98

#Rotatable Bonds: 6

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:

CX Basic pKa:

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.40

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