2-(5-(benzo[d][1,3]dioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-ylthio)-1-phenylethanone

ID: ALA564708

Chembl Id: CHEMBL564708

Cas Number: 325694-50-6

PubChem CID: 1367532

Max Phase: Preclinical

Molecular Formula: C23H17N3O3S

Molecular Weight: 415.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C23H17N3O3S/c27-19(16-7-3-1-4-8-16)14-30-23-25-24-22(26(23)18-9-5-2-6-10-18)17-11-12-20-21(13-17)29-15-28-20/h1-13H,14-15H2

Standard InChI Key:  XZTIPEJXNTWQCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA564708

   2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone

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

Calculated Properties

Molecular Weight: 415.47

Molecular Weight (Monoisotopic): 415.0991

AlogP: 4.64

#Rotatable Bonds: 6

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.53

CX Basic pKa: 0.99

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.65

References

1. Hong TJ, Park H, Kim YJ, Jeong JH, Hahn JS..  (2009)  Identification of new Hsp90 inhibitors by structure-based virtual screening.,  19  (16): [PMID:19560353] [10.1016/j.bmcl.2009.06.040]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays