ID: ALA2430500

Max Phase: Preclinical

Molecular Formula: C26H26N4O6S

Molecular Weight: 522.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCNS(=O)(=O)c2ccc(-n3cc(COc4ccc(C=O)cc4)nn3)cc2)cc1OC

Standard InChI:  InChI=1S/C26H26N4O6S/c1-34-25-12-5-19(15-26(25)35-2)13-14-27-37(32,33)24-10-6-22(7-11-24)30-16-21(28-29-30)18-36-23-8-3-20(17-31)4-9-23/h3-12,15-17,27H,13-14,18H2,1-2H3

Standard InChI Key:  KZWPVMJNONGWMU-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: 522.58

Molecular Weight (Monoisotopic): 522.1573

AlogP: 3.20

#Rotatable Bonds: 12

Polar Surface Area: 121.64

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.50

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.34

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