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

ID: ALA5271553

Max Phase: Preclinical

Molecular Formula: C24H20N6O2

Molecular Weight: 424.46

Names and Identifiers

Canonical SMILES:  Cc1c(NC(=O)c2cnn3cc(-c4ccccc4)cnc23)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C24H20N6O2/c1-16-21(24(32)30(28(16)2)19-11-7-4-8-12-19)27-23(31)20-14-26-29-15-18(13-25-22(20)29)17-9-5-3-6-10-17/h3-15H,1-2H3,(H,27,31)

Standard InChI Key:  DUALKAQETUHZCA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5271553

   ---

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: 424.46

Molecular Weight (Monoisotopic): 424.1648

AlogP: 3.45

#Rotatable Bonds: 4

Polar Surface Area: 86.22

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.98

CX Basic pKa: 0.41

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.81

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