ID: ALA3323276

Max Phase: Preclinical

Molecular Formula: C22H15N5O5S2

Molecular Weight: 493.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(NS(=O)(=O)c2ccc(-n3c(S)c(C#N)c(-c4ccco4)c(C#N)c3=O)cc2)c1C

Standard InChI:  InChI=1S/C22H15N5O5S2/c1-12-13(2)25-32-20(12)26-34(29,30)15-7-5-14(6-8-15)27-21(28)16(10-23)19(17(11-24)22(27)33)18-4-3-9-31-18/h3-9,26,33H,1-2H3

Standard InChI Key:  SZUVHKXEECWQDD-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: 493.53

Molecular Weight (Monoisotopic): 493.0515

AlogP: 3.54

#Rotatable Bonds: 5

Polar Surface Area: 154.92

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.42

CX Basic pKa: 1.66

CX LogP: 2.18

CX LogD: 0.28

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.75

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