ID: ALA2425305

Max Phase: Preclinical

Molecular Formula: C21H18ClN5OS

Molecular Weight: 423.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-n2nnc(C(=O)Nc3ncc(Cc4cccc(Cl)c4)s3)c2C)cc1

Standard InChI:  InChI=1S/C21H18ClN5OS/c1-13-6-8-17(9-7-13)27-14(2)19(25-26-27)20(28)24-21-23-12-18(29-21)11-15-4-3-5-16(22)10-15/h3-10,12H,11H2,1-2H3,(H,23,24,28)

Standard InChI Key:  VXNPADVKOGNVHX-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: 423.93

Molecular Weight (Monoisotopic): 423.0921

AlogP: 4.84

#Rotatable Bonds: 5

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.09

CX Basic pKa: 0.22

CX LogP: 6.04

CX LogD: 6.04

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -2.63

References

1. Pokhodylo N, Shyyka O, Matiychuk V.  (2013)  Synthesis and anticancer activity evaluation of new 1,2,3-triazole-4-carboxamide derivatives,  [10.1007/s00044-013-0841-8]

Source

Source(1):

• Scientific Literature