2-(4,6-dimethylpyrimidin-2-ylthio)-1-(4-methoxyphenyl)ethanone

ID: ALA596812

Chembl Id: CHEMBL596812

PubChem CID: 694596

Max Phase: Preclinical

Molecular Formula: C15H16N2O2S

Molecular Weight: 288.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1

Standard InChI:  InChI=1S/C15H16N2O2S/c1-10-8-11(2)17-15(16-10)20-9-14(18)12-4-6-13(19-3)7-5-12/h4-8H,9H2,1-3H3

Standard InChI Key:  UZKCWMIGVQICOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA596812

   2-(4,6-Dimethylpyrimidin-2-ylthio)-1-(4-methoxyphenyl)ethanone

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: 288.37

Molecular Weight (Monoisotopic): 288.0932

AlogP: 3.08

#Rotatable Bonds: 5

Polar Surface Area: 52.08

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.58

CX Basic pKa: 3.46

CX LogP: 2.38

CX LogD: 2.38

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.48

Np Likeness Score: -1.55

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, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays