2-(5-(3-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-ylthio)-1-phenylethanone

ID: ALA599359

Chembl Id: CHEMBL599359

PubChem CID: 881297

Max Phase: Preclinical

Molecular Formula: C17H16N4OS

Molecular Weight: 324.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1

Standard InChI:  InChI=1S/C17H16N4OS/c1-21-16(13-8-5-9-14(18)10-13)19-20-17(21)23-11-15(22)12-6-3-2-4-7-12/h2-10H,11,18H2,1H3

Standard InChI Key:  YCMVEOBGMBPGAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA599359

   2-(5-(3-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-ylthio)-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: 324.41

Molecular Weight (Monoisotopic): 324.1045

AlogP: 3.04

#Rotatable Bonds: 5

Polar Surface Area: 73.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 3.39

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -2.07

References

1. Lanier M, Sergienko E, Simão AM, Su Y, Chung T, Millán JL, Cashman JR..  (2010)  Design and synthesis of selective inhibitors of placental alkaline phosphatase.,  18  (2): [PMID:20031422] [10.1016/j.bmc.2009.12.012]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays