ID: ALA3323261

Max Phase: Preclinical

Molecular Formula: C21H18N4O4S

Molecular Weight: 422.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C/c3ccccc3)cc2)c1C

Standard InChI:  InChI=1S/C21H18N4O4S/c1-14-15(2)24-29-21(14)25-30(27,28)19-10-8-18(9-11-19)23-20(26)17(13-22)12-16-6-4-3-5-7-16/h3-12,25H,1-2H3,(H,23,26)/b17-12+

Standard InChI Key:  JJJTWIVYIAMYRR-SFQUDFHCSA-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: 422.47

Molecular Weight (Monoisotopic): 422.1049

AlogP: 3.64

#Rotatable Bonds: 6

Polar Surface Area: 125.09

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.62

CX Basic pKa: 1.66

CX LogP: 2.97

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.79

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