ID: ALA3323263

Max Phase: Preclinical

Molecular Formula: C19H16N4O5S

Molecular Weight: 412.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(NS(=O)(=O)c2ccc(NC(=O)/C(C#N)=C/c3ccco3)cc2)c1C

Standard InChI:  InChI=1S/C19H16N4O5S/c1-12-13(2)22-28-19(12)23-29(25,26)17-7-5-15(6-8-17)21-18(24)14(11-20)10-16-4-3-9-27-16/h3-10,23H,1-2H3,(H,21,24)/b14-10+

Standard InChI Key:  IWQBRRMQBGRLJV-GXDHUFHOSA-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: 412.43

Molecular Weight (Monoisotopic): 412.0841

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 138.23

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: 1.66

CX LogP: 2.03

CX LogD: 1.14

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -2.13

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