ID: ALA3323265

Max Phase: Preclinical

Molecular Formula: C22H22N6O5S

Molecular Weight: 482.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2[nH]nc(N)c2C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1

Standard InChI:  InChI=1S/C22H22N6O5S/c1-12-13(2)27-33-22(12)28-34(30,31)17-10-6-15(7-11-17)24-21(29)18-19(25-26-20(18)23)14-4-8-16(32-3)9-5-14/h4-11,28H,1-3H3,(H,24,29)(H3,23,25,26)

Standard InChI Key:  CZPMBDQQKXYQCD-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: 482.52

Molecular Weight (Monoisotopic): 482.1372

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 165.23

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.63

CX Basic pKa: 3.55

CX LogP: 2.78

CX LogD: 1.89

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.52

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