ID: ALA3323268

Max Phase: Preclinical

Molecular Formula: C20H18N6O4S

Molecular Weight: 438.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=N/Nc3ccccc3)cc2)c1C

Standard InChI:  InChI=1S/C20H18N6O4S/c1-13-14(2)25-30-20(13)26-31(28,29)17-10-8-15(9-11-17)22-19(27)18(12-21)24-23-16-6-4-3-5-7-16/h3-11,23,26H,1-2H3,(H,22,27)/b24-18+

Standard InChI Key:  QFXQCEZJLCHQQT-HKOYGPOVSA-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: 438.47

Molecular Weight (Monoisotopic): 438.1110

AlogP: 3.02

#Rotatable Bonds: 7

Polar Surface Area: 149.48

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.85

CX Basic pKa: 1.66

CX LogP: 3.39

CX LogD: 0.83

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.86

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