2-benzyl-3-(4-chlorophenyl)-6-(2-hydroxy-4-methyl-phenyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one

ID: ALA5082145

Chembl Id: CHEMBL5082145

PubChem CID: 137549337

Max Phase: Preclinical

Molecular Formula: C26H20ClN3O2

Molecular Weight: 441.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2c[nH]c3c(-c4ccc(Cl)cc4)c(Cc4ccccc4)nn3c2=O)c(O)c1

Standard InChI:  InChI=1S/C26H20ClN3O2/c1-16-7-12-20(23(31)13-16)21-15-28-25-24(18-8-10-19(27)11-9-18)22(29-30(25)26(21)32)14-17-5-3-2-4-6-17/h2-13,15,28,31H,14H2,1H3

Standard InChI Key:  HLBGHJRSTIRFTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5082145

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.92

Molecular Weight (Monoisotopic): 441.1244

AlogP: 5.61

#Rotatable Bonds: 4

Polar Surface Area: 70.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.75

CX Basic pKa: 0.53

CX LogP: 6.20

CX LogD: 6.18

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.47

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data