7-Phenyl-5-propyl-2,7-dihydro-3H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine-3-thione

ID: ALA4460655

Chembl Id: CHEMBL4460655

PubChem CID: 155527835

Max Phase: Preclinical

Molecular Formula: C15H14N6S

Molecular Weight: 310.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCc1nc2c(cnn2-c2ccccc2)c2n[nH]c(=S)n12

Standard InChI:  InChI=1S/C15H14N6S/c1-2-6-12-17-13-11(14-18-19-15(22)20(12)14)9-16-21(13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,19,22)

Standard InChI Key:  HILKPCGGLQPFLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460655

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 310.39

Molecular Weight (Monoisotopic): 310.1001

AlogP: 3.08

#Rotatable Bonds: 3

Polar Surface Area: 63.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.55

CX Basic pKa: ┄

CX LogP: 3.45

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -2.18

References

1. Köse M, Schiedel AC, Bauer AA, Poschenrieder H, Burbiel JC, Akkinepally RR, Stachel HD, Müller CE..  (2016)  Focused screening to identify new adenosine kinase inhibitors.,  24  (21): [PMID:27595538] [10.1016/j.bmc.2016.08.026]

Source

Source(1):

• Scientific Literature