ID: ALA3323262

Max Phase: Preclinical

Molecular Formula: C21H17ClN4O4S

Molecular Weight: 456.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C/c3ccc(Cl)cc3)cc2)c1C

Standard InChI:  InChI=1S/C21H17ClN4O4S/c1-13-14(2)25-30-21(13)26-31(28,29)19-9-7-18(8-10-19)24-20(27)16(12-23)11-15-3-5-17(22)6-4-15/h3-11,26H,1-2H3,(H,24,27)/b16-11+

Standard InChI Key:  JQXATZBDBRDFTM-LFIBNONCSA-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: 456.91

Molecular Weight (Monoisotopic): 456.0659

AlogP: 4.29

#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: 3.57

CX LogD: 2.68

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.90

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