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

ID: ALA5075126

Chembl Id: CHEMBL5075126

PubChem CID: 137549273

Max Phase: Preclinical

Molecular Formula: C19H10ClF4N3O2

Molecular Weight: 423.75

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H10ClF4N3O2/c20-10-3-1-9(2-4-10)16-17(19(22,23)24)26-27-13(8-15(29)25-18(16)27)12-6-5-11(21)7-14(12)28/h1-8,28H,(H,25,29)

Standard InChI Key:  AVUBHFWONYXNDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5075126

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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: 423.75

Molecular Weight (Monoisotopic): 423.0398

AlogP: 4.87

#Rotatable Bonds: 2

Polar Surface Area: 70.39

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.89

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.92

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data