ID: ALA2424870

Max Phase: Preclinical

Molecular Formula: C18H17N3O5S

Molecular Weight: 387.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)n(CCOC(=O)CNC(=O)c2cccs2)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C18H17N3O5S/c1-20-13-6-3-2-5-12(13)17(24)21(18(20)25)8-9-26-15(22)11-19-16(23)14-7-4-10-27-14/h2-7,10H,8-9,11H2,1H3,(H,19,23)

Standard InChI Key:  CCCMKKRWOHFSOW-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: 387.42

Molecular Weight (Monoisotopic): 387.0889

AlogP: 0.73

#Rotatable Bonds: 6

Polar Surface Area: 99.40

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.87

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