ID: ALA3323270

Max Phase: Preclinical

Molecular Formula: C22H22N6O5S

Molecular Weight: 482.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(N/N=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1

Standard InChI:  InChI=1S/C22H22N6O5S/c1-4-32-18-9-5-17(6-10-18)25-26-20(13-23)21(29)24-16-7-11-19(12-8-16)34(30,31)28-22-14(2)15(3)27-33-22/h5-12,25,28H,4H2,1-3H3,(H,24,29)/b26-20+

Standard InChI Key:  UMXBHYCGUMAZDA-LHLOQNFPSA-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: 482.52

Molecular Weight (Monoisotopic): 482.1372

AlogP: 3.42

#Rotatable Bonds: 9

Polar Surface Area: 158.71

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.20

CX Basic pKa: 1.66

CX LogP: 3.58

CX LogD: 1.14

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.83

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