2-((4-methoxyphenyl)amino)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA5271360

Chembl Id: CHEMBL5271360

Max Phase: Preclinical

Molecular Formula: C26H21N5O2

Molecular Weight: 435.49

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3c2C(N)=O)cc1

Standard InChI:  InChI=1S/C26H21N5O2/c1-33-20-14-12-19(13-15-20)28-25-23(24(27)32)26-29-21(17-8-4-2-5-9-17)16-22(31(26)30-25)18-10-6-3-7-11-18/h2-16H,1H3,(H2,27,32)(H,28,30)

Standard InChI Key:  ZTDOCHXTMBEBKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271360

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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: 435.49

Molecular Weight (Monoisotopic): 435.1695

AlogP: 4.91

#Rotatable Bonds: 6

Polar Surface Area: 94.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.74

CX Basic pKa: 1.58

CX LogP: 6.28

CX LogD: 6.28

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.13

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