2,5-dibenzyl-3-(4-chlorophenyl)-4H-pyrazolo[1,5-a]pyrimidin-7-one

ID: ALA4561396

Cas Number: 5671-77-2

PubChem CID: 2256878

Max Phase: Preclinical

Molecular Formula: C26H20ClN3O

Molecular Weight: 425.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12

Standard InChI:  InChI=1S/C26H20ClN3O/c27-21-13-11-20(12-14-21)25-23(16-19-9-5-2-6-10-19)29-30-24(31)17-22(28-26(25)30)15-18-7-3-1-4-8-18/h1-14,17,28H,15-16H2

Standard InChI Key:  PYUSBAFTLXWFMZ-UHFFFAOYSA-N

Molfile:  

 
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   15.1433  -29.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.9246  -26.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5042  -23.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4561396

   2,5-dibenzyl-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7(1H)-one

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: 425.92

Molecular Weight (Monoisotopic): 425.1295

AlogP: 5.52

#Rotatable Bonds: 5

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.53

CX Basic pKa: 1.60

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.84

References

1.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data