3-(2-((3,5-Dichloro-1H-pyrazol-1-yl)methyl)-7-methyl-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl)propanenitrile

ID: ALA5172392

Chembl Id: CHEMBL5172392

PubChem CID: 168270206

Max Phase: Preclinical

Molecular Formula: C14H12Cl2N6O

Molecular Weight: 351.20

Names and Identifiers

Canonical SMILES:  Cc1cn(CCC#N)c(=O)c2cc(Cn3nc(Cl)cc3Cl)nn12

Standard InChI:  InChI=1S/C14H12Cl2N6O/c1-9-7-20(4-2-3-17)14(23)11-5-10(18-22(9)11)8-21-13(16)6-12(15)19-21/h5-7H,2,4,8H2,1H3

Standard InChI Key:  NPICNDJEGBARGA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172392

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 351.20

Molecular Weight (Monoisotopic): 350.0450

AlogP: 2.27

#Rotatable Bonds: 4

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.13

CX LogP: 1.16

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.61

References

1. Sakurai F, Yukawa T, Kina A, Murakami M, Takami K, Morimoto S, Seto M, Kamata M, Yamashita T, Nakashima K, Narita N, Bettini E, Ugolini A, Corsi M, Hasui T..  (2022)  Discovery of Pyrazolo[1,5-a]pyrazin-4-ones as Potent and Brain Penetrant GluN2A-Selective Positive Allosteric Modulators Reducing AMPA Receptor Binding Activity.,  56  [PMID:35051811] [10.1016/j.bmc.2021.116576]

Source

Source(1):

• Scientific Literature