ID: ALA3323266

Max Phase: Preclinical

Molecular Formula: C17H19N5O4S

Molecular Weight: 389.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H19N5O4S/c1-11-12(2)20-26-17(11)21-27(24,25)15-7-5-14(6-8-15)19-16(23)13(9-18)10-22(3)4/h5-8,10,21H,1-4H3,(H,19,23)/b13-10+

Standard InChI Key:  HFUFPVZVXOPONL-JLHYYAGUSA-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: 389.44

Molecular Weight (Monoisotopic): 389.1158

AlogP: 2.00

#Rotatable Bonds: 6

Polar Surface Area: 128.33

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.62

CX Basic pKa: 2.71

CX LogP: 0.95

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: -2.03

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