7-{5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl}-2-phenylimidazo[1,2-a]pyrimidine

ID: ALA4173369

Chembl Id: CHEMBL4173369

PubChem CID: 118525749

Max Phase: Preclinical

Molecular Formula: C19H15N7

Molecular Weight: 341.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc12

Standard InChI:  InChI=1S/C19H15N7/c1-12-10-20-13(2)18-23-17(24-26(12)18)15-8-9-25-11-16(22-19(25)21-15)14-6-4-3-5-7-14/h3-11H,1-2H3

Standard InChI Key:  VODQJEUBIZNJSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4173369

   5,8-Dimethyl-2-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-[1,2,4]triazolo[1,5-a]pyrazine

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: 341.38

Molecular Weight (Monoisotopic): 341.1389

AlogP: 3.12

#Rotatable Bonds: 2

Polar Surface Area: 73.27

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.15

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 5

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -1.81

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