7-amino-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA5269443

Max Phase: Preclinical

Molecular Formula: C24H21N7O2

Molecular Weight: 439.48

Names and Identifiers

Canonical SMILES:  Cc1c(NC(=O)c2cnn3c(N)c(-c4ccccc4)cnc23)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C24H21N7O2/c1-15-20(24(33)31(29(15)2)17-11-7-4-8-12-17)28-23(32)19-14-27-30-21(25)18(13-26-22(19)30)16-9-5-3-6-10-16/h3-14H,25H2,1-2H3,(H,28,32)

Standard InChI Key:  GJURBXLOTAOZCW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5269443

   ---

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: 439.48

Molecular Weight (Monoisotopic): 439.1757

AlogP: 3.03

#Rotatable Bonds: 4

Polar Surface Area: 112.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.00

CX Basic pKa: 0.63

CX LogP: 1.60

CX LogD: 1.59

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -1.70

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