ID: ALA3323273

Max Phase: Preclinical

Molecular Formula: C25H20N6O5S

Molecular Weight: 516.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c(C#N)c(N)n(-c3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(=O)c2C#N)cc1

Standard InChI:  InChI=1S/C25H20N6O5S/c1-14-15(2)29-36-24(14)30-37(33,34)19-10-6-17(7-11-19)31-23(28)20(12-26)22(21(13-27)25(31)32)16-4-8-18(35-3)9-5-16/h4-11,30H,28H2,1-3H3

Standard InChI Key:  VVNIIHYWBVQLIG-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: 516.54

Molecular Weight (Monoisotopic): 516.1216

AlogP: 3.24

#Rotatable Bonds: 6

Polar Surface Area: 177.03

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.60

CX Basic pKa: 1.66

CX LogP: 1.81

CX LogD: 0.92

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.44

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