6-{5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl}-2-phenyl-1H-1,3-benzodiazole

ID: ALA4175197

Chembl Id: CHEMBL4175197

PubChem CID: 92135987

Max Phase: Preclinical

Molecular Formula: C20H16N6

Molecular Weight: 340.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5)[nH]c4c3)nc12

Standard InChI:  InChI=1S/C20H16N6/c1-12-11-21-13(2)20-24-19(25-26(12)20)15-8-9-16-17(10-15)23-18(22-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,22,23)

Standard InChI Key:  ZOZHIFOCCJPYGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4175197

   US10138245, Example 4

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: 340.39

Molecular Weight (Monoisotopic): 340.1436

AlogP: 3.95

#Rotatable Bonds: 2

Polar Surface Area: 71.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.05

CX Basic pKa: 4.71

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.62

References

1. Moszczyński-Pętkowski R, Majer J, Borkowska M, Bojarski Ł, Janowska S, Matłoka M, Stefaniak F, Smuga D, Bazydło K, Dubiel K, Wieczorek M..  (2018)  Synthesis and characterization of novel classes of PDE10A inhibitors - 1H-1,3-benzodiazoles and imidazo[1,2-a]pyrimidines.,  155  [PMID:29870883] [10.1016/j.ejmech.2018.05.043]

Source

Source(1):

• Scientific Literature