ID: ALA3323272

Max Phase: Preclinical

Molecular Formula: C19H18N4O4S

Molecular Weight: 398.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c(=O)c1C#N

Standard InChI:  InChI=1S/C19H18N4O4S/c1-11-9-12(2)23(19(24)17(11)10-20)15-5-7-16(8-6-15)28(25,26)22-18-13(3)14(4)21-27-18/h5-9,22H,1-4H3

Standard InChI Key:  XJXWFLNJGUBPBJ-UHFFFAOYSA-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: 398.44

Molecular Weight (Monoisotopic): 398.1049

AlogP: 2.73

#Rotatable Bonds: 4

Polar Surface Area: 117.99

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.61

CX Basic pKa: 1.66

CX LogP: 1.74

CX LogD: 0.85

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -2.09

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