N-phenyl-5-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA5272239

Chembl Id: CHEMBL5272239

Max Phase: Preclinical

Molecular Formula: C18H13N5O

Molecular Weight: 315.34

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1cnn2ccc(-c3ccccn3)nc12

Standard InChI:  InChI=1S/C18H13N5O/c24-18(21-13-6-2-1-3-7-13)14-12-20-23-11-9-16(22-17(14)23)15-8-4-5-10-19-15/h1-12H,(H,21,24)

Standard InChI Key:  FXEROYMFKMMOMC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272239

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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: 315.34

Molecular Weight (Monoisotopic): 315.1120

AlogP: 3.04

#Rotatable Bonds: 3

Polar Surface Area: 72.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.87

CX Basic pKa: 2.68

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -2.17

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature