6-chloro-5,8-dimethyl-2-(2-(1-methyl-5-(pyrrolidin-1-yl)-1H-1,2,4-triazol-3-yl)vinyl)-[1,2,4]triazolo[1,5-a]pyridine

ID: ALA3771125

Chembl Id: CHEMBL3771125

PubChem CID: 72194628

Max Phase: Preclinical

Molecular Formula: C17H20ClN7

Molecular Weight: 357.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)c(C)n2nc(/C=C/c3nc(N4CCCC4)n(C)n3)nc12

Standard InChI:  InChI=1S/C17H20ClN7/c1-11-10-13(18)12(2)25-16(11)19-14(22-25)6-7-15-20-17(23(3)21-15)24-8-4-5-9-24/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+

Standard InChI Key:  ZYRDAURLYZBVHM-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA3771125

   6-chloro-5,8-dimethyl-2-[(E)-2-(1-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-[1,2,4]triazolo[1,5-a]pyridine

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: 357.85

Molecular Weight (Monoisotopic): 357.1469

AlogP: 2.90

#Rotatable Bonds: 3

Polar Surface Area: 64.14

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.29

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.28

References

1. Umar T, Hoda N.  (2015)  Selective inhibitors of phosphodiesterases: therapeutic promise for neurodegenerative disorders,  6  (12): [10.1039/C5MD00419E]

2.  (2016)  Triazolo compounds as PDE10 inhibitors, 

Source

Source(2):

• Scientific Literature
• BindingDB Database