5-amino-N-(4-chlorophenyl)-6-cyano-2-(4-methoxybenzyl)-7-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

ID: ALA4063103

PubChem CID: 137636452

Max Phase: Preclinical

Molecular Formula: C29H23ClN6O3

Molecular Weight: 539.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cc2nn3c(-c4ccc(OC)cc4)c(C#N)c(N)nc3c2C(=O)Nc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C29H23ClN6O3/c1-38-21-11-3-17(4-12-21)15-24-25(29(37)33-20-9-7-19(30)8-10-20)28-34-27(32)23(16-31)26(36(28)35-24)18-5-13-22(39-2)14-6-18/h3-14H,15H2,1-2H3,(H2,32,34)(H,33,37)

Standard InChI Key:  VTDHPZFPARKHDI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4063103

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 539.00

Molecular Weight (Monoisotopic): 538.1520

AlogP: 5.36

#Rotatable Bonds: 7

Polar Surface Area: 127.56

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.71

CX Basic pKa: 1.03

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.23

References

1. Cherukupalli S, Karpoormath R, Chandrasekaran B, Hampannavar GA, Thapliyal N, Palakollu VN..  (2017)  An insight on synthetic and medicinal aspects of pyrazolo[1,5-a]pyrimidine scaffold.,  126  [PMID:27894044] [10.1016/j.ejmech.2016.11.019]

Source

Source(1):

• Scientific Literature