ID: ALA3323271

Max Phase: Preclinical

Molecular Formula: C24H23N7O5S

Molecular Weight: 521.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(-n2nc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c(N)c2C#N)cc1

Standard InChI:  InChI=1S/C24H23N7O5S/c1-4-35-18-9-7-17(8-10-18)31-20(13-25)21(26)22(28-31)23(32)27-16-5-11-19(12-6-16)37(33,34)30-24-14(2)15(3)29-36-24/h5-12,30H,4,26H2,1-3H3,(H,27,32)

Standard InChI Key:  TYQULPVJJHGHFA-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: 521.56

Molecular Weight (Monoisotopic): 521.1481

AlogP: 3.38

#Rotatable Bonds: 8

Polar Surface Area: 178.16

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.62

CX Basic pKa: 1.66

CX LogP: 2.92

CX LogD: 2.03

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -2.02

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