5-(4-Chloro-phenyl)-2-pentyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

ID: ALA4469197

Chembl Id: CHEMBL4469197

PubChem CID: 155533537

Max Phase: Preclinical

Molecular Formula: C16H17ClN4O

Molecular Weight: 316.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1nc2[nH]c(-c3ccc(Cl)cc3)cc(=O)n2n1

Standard InChI:  InChI=1S/C16H17ClN4O/c1-2-3-4-5-14-19-16-18-13(10-15(22)21(16)20-14)11-6-8-12(17)9-7-11/h6-10H,2-5H2,1H3,(H,18,19,20)

Standard InChI Key:  IFFXCOZZZIFOAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4469197

   ---

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: 316.79

Molecular Weight (Monoisotopic): 316.1091

AlogP: 3.47

#Rotatable Bonds: 5

Polar Surface Area: 63.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.27

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.09

References

1. Huang L, Ding J, Li M, Hou Z, Geng Y, Li X, Yu H..  (2020)  Discovery of [1,2,4]-triazolo [1,5-a]pyrimidine-7(4H)-one derivatives as positive modulators of GABAA1 receptor with potent anticonvulsant activity and low toxicity.,  185  [PMID:31708184] [10.1016/j.ejmech.2019.111824]

Source

Source(1):

• Scientific Literature