ID: ALA3323275

Max Phase: Preclinical

Molecular Formula: C24H16ClN5O4S2

Molecular Weight: 538.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(NS(=O)(=O)c2ccc(-n3c(S)c(C#N)c(-c4ccc(Cl)cc4)c(C#N)c3=O)cc2)c1C

Standard InChI:  InChI=1S/C24H16ClN5O4S2/c1-13-14(2)28-34-22(13)29-36(32,33)18-9-7-17(8-10-18)30-23(31)19(11-26)21(20(12-27)24(30)35)15-3-5-16(25)6-4-15/h3-10,29,35H,1-2H3

Standard InChI Key:  BKWFNOVQFQWROZ-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: 538.01

Molecular Weight (Monoisotopic): 537.0332

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 141.78

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.47

CX Basic pKa: 1.66

CX LogP: 3.73

CX LogD: 1.87

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.62

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