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

ID: ALA5093546

Chembl Id: CHEMBL5093546

PubChem CID: 146815819

Max Phase: Preclinical

Molecular Formula: C25H17ClFN3O2

Molecular Weight: 445.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(F)cc2O)n2nc(Cc3ccccc3)c(-c3ccc(Cl)cc3)c2[nH]1

Standard InChI:  InChI=1S/C25H17ClFN3O2/c26-17-8-6-16(7-9-17)24-20(12-15-4-2-1-3-5-15)29-30-21(14-23(32)28-25(24)30)19-11-10-18(27)13-22(19)31/h1-11,13-14,31H,12H2,(H,28,32)

Standard InChI Key:  SBBHMLNROKCHBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5093546

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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: 445.88

Molecular Weight (Monoisotopic): 445.0993

AlogP: 5.45

#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: 7.90

CX Basic pKa: ┄

CX LogP: 5.38

CX LogD: 5.26

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.39

Np Likeness Score: -0.75

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data