1-(3,4-Dihydroxy-phenyl)-2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone

ID: ALA358546

Chembl Id: CHEMBL358546

PubChem CID: 654283

Max Phase: Preclinical

Molecular Formula: C16H13N3O3S

Molecular Weight: 327.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1

Standard InChI:  InChI=1S/C16H13N3O3S/c20-12-7-6-11(8-13(12)21)14(22)9-23-16-17-15(18-19-16)10-4-2-1-3-5-10/h1-8,20-21H,9H2,(H,17,18,19)

Standard InChI Key:  YYQOMJCMAXSBMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA358546

   1-(3,4-Dihydroxy-phenyl)-2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-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: 327.37

Molecular Weight (Monoisotopic): 327.0678

AlogP: 2.86

#Rotatable Bonds: 5

Polar Surface Area: 99.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: 1.68

CX LogP: 2.55

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.38

Np Likeness Score: -1.03

References

1. Madsen P, Knudsen LB, Wiberg FC, Carr RD..  (1998)  Discovery and structure-activity relationship of the first non-peptide competitive human glucagon receptor antagonists.,  41  (26): [PMID:9857085] [10.1021/jm9810304]

2. 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]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays