phenyl{2-(pyridin-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl}methanone

ID: ALA4554361

Chembl Id: CHEMBL4554361

PubChem CID: 155556442

Max Phase: Preclinical

Molecular Formula: C18H16N4O

Molecular Weight: 304.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)N1CCn2nc(-c3ccccn3)cc2C1

Standard InChI:  InChI=1S/C18H16N4O/c23-18(14-6-2-1-3-7-14)21-10-11-22-15(13-21)12-17(20-22)16-8-4-5-9-19-16/h1-9,12H,10-11,13H2

Standard InChI Key:  AHBYNFWXQKNQIW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4554361

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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: 304.35

Molecular Weight (Monoisotopic): 304.1324

AlogP: 2.60

#Rotatable Bonds: 2

Polar Surface Area: 51.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.58

CX LogP: 2.37

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -1.63

References

1. Hirose W, Kato Y, Yamamoto T, Kassai M, Takata M, Hayashi S, Arai Y, Imai S, Yoshida K..  (2016)  Synthesis, structure-activity relationships and biological evaluation of 4,5,6,7-tetrahydropyrazolopyrazines as metabotropic glutamate receptor 5 negative allosteric modulators.,  26  (16): [PMID:27432763] [10.1016/j.bmcl.2016.07.019]

Source

Source(1):

• Scientific Literature