ID: ALA3323277

Max Phase: Preclinical

Molecular Formula: C23H16N6O4S2

Molecular Weight: 504.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(NS(=O)(=O)c2ccc(-n3c(S)c(C#N)c(-c4cccnc4)c(C#N)c3=O)cc2)c1C

Standard InChI:  InChI=1S/C23H16N6O4S2/c1-13-14(2)27-33-21(13)28-35(31,32)17-7-5-16(6-8-17)29-22(30)18(10-24)20(19(11-25)23(29)34)15-4-3-9-26-12-15/h3-9,12,28,34H,1-2H3

Standard InChI Key:  ONKXFLNHPSUWRG-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: 504.55

Molecular Weight (Monoisotopic): 504.0674

AlogP: 3.34

#Rotatable Bonds: 5

Polar Surface Area: 154.67

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.50

CX Basic pKa: 4.42

CX LogP: 1.68

CX LogD: 0.06

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.68

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