1-(2-chlorophenyl)-4-methylpyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazine

ID: ALA3092559

Chembl Id: CHEMBL3092559

Cas Number: 1426833-08-0

PubChem CID: 71295299

Max Phase: Preclinical

Molecular Formula: C15H10ClN5

Molecular Weight: 295.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2ccncc2n2c(-c3ccccc3Cl)nnc12

Standard InChI:  InChI=1S/C15H10ClN5/c1-9-14-19-20-15(10-4-2-3-5-11(10)16)21(14)13-8-17-7-6-12(13)18-9/h2-8H,1H3

Standard InChI Key:  SNQXTEAQGLZIDL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3092559

   Pde2/pde10-IN-1

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: 295.73

Molecular Weight (Monoisotopic): 295.0625

AlogP: 3.30

#Rotatable Bonds: 1

Polar Surface Area: 55.97

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.46

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.71

References

1. Gomez L, Breitenbucher JG..  (2013)  PDE2 inhibition: potential for the treatment of cognitive disorders.,  23  (24): [PMID:24189054] [10.1016/j.bmcl.2013.10.014]

2. Rombouts FJ, Tresadern G, Buijnsters P, Langlois X, Tovar F, Steinbrecher TB, Vanhoof G, Somers M, Andrés JI, Trabanco AA..  (2015)  Pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines as Selective, Brain Penetrant Phosphodiesterase 2 (PDE2) Inhibitors.,  6  (3): [PMID:25815146] [10.1021/ml500463t]

3.  (2015)  Substituted 2,3,5,9,9B-pentaazacyclopenta[a]naphthalenes and uses thereof, 

Source

Source(2):

• Scientific Literature
• BindingDB Database