ID: ALA3323267

Max Phase: Preclinical

Molecular Formula: C15H16N6O4S

Molecular Weight: 376.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cn[nH]c3N)cc2)c1C

Standard InChI:  InChI=1S/C15H16N6O4S/c1-8-9(2)20-25-15(8)21-26(23,24)11-5-3-10(4-6-11)18-14(22)12-7-17-19-13(12)16/h3-7,21H,1-2H3,(H,18,22)(H3,16,17,19)

Standard InChI Key:  RZNRIROTHVYKIB-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: 376.40

Molecular Weight (Monoisotopic): 376.0954

AlogP: 1.65

#Rotatable Bonds: 5

Polar Surface Area: 156.00

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.63

CX Basic pKa: 3.09

CX LogP: 0.87

CX LogD: -0.04

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -2.14

References

1. Nasr T, Bondock S, Eid S..  (2014)  Design, synthesis, antimicrobial evaluation and molecular docking studies of some new thiophene, pyrazole and pyridone derivatives bearing sulfisoxazole moiety.,  84  [PMID:25050881] [10.1016/j.ejmech.2014.07.052]

Source

Source(1):

• Scientific Literature