ID: ALA3323269

Max Phase: Preclinical

Molecular Formula: C21H20N6O5S

Molecular Weight: 468.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(N/N=C(\C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1

Standard InChI:  InChI=1S/C21H20N6O5S/c1-13-14(2)26-32-21(13)27-33(29,30)18-10-6-15(7-11-18)23-20(28)19(12-22)25-24-16-4-8-17(31-3)9-5-16/h4-11,24,27H,1-3H3,(H,23,28)/b25-19+

Standard InChI Key:  QLCKNGOPDMRJFA-NCELDCMTSA-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: 468.50

Molecular Weight (Monoisotopic): 468.1216

AlogP: 3.03

#Rotatable Bonds: 8

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: 5.21

CX Basic pKa: 1.66

CX LogP: 3.23

CX LogD: 0.78

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.71

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