ID: ALA2430514

Max Phase: Preclinical

Molecular Formula: C25H24N4O5S

Molecular Weight: 492.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C=O)ccc1OCc1cn(-c2ccc(S(=O)(=O)NCCc3ccccc3)cc2)nn1

Standard InChI:  InChI=1S/C25H24N4O5S/c1-33-25-15-20(17-30)7-12-24(25)34-18-21-16-29(28-27-21)22-8-10-23(11-9-22)35(31,32)26-14-13-19-5-3-2-4-6-19/h2-12,15-17,26H,13-14,18H2,1H3

Standard InChI Key:  XGFLUNMXMLDPFI-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: 492.56

Molecular Weight (Monoisotopic): 492.1467

AlogP: 3.19

#Rotatable Bonds: 11

Polar Surface Area: 112.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.50

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.45

References

1. Pingaew R, Prachayasittikul S, Ruchirawat S, Prachayasittikul V.  (2013)  Synthesis and cytotoxicity of novel 4-(4-(substituted)-1H-1,2,3-triazol-1-yl)-N-phenethylbenzenesulfonamides,  [10.1007/s00044-013-0777-z]

Source

Source(1):

• Scientific Literature