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

ID: ALA5086155

Chembl Id: CHEMBL5086155

PubChem CID: 137549023

Max Phase: Preclinical

Molecular Formula: C20H20F3N3O2

Molecular Weight: 391.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(=O)[nH]c3c(C4CCCCC4)c(C(F)(F)F)nn23)c(O)c1

Standard InChI:  InChI=1S/C20H20F3N3O2/c1-11-7-8-13(15(27)9-11)14-10-16(28)24-19-17(12-5-3-2-4-6-12)18(20(21,22)23)25-26(14)19/h7-10,12,27H,2-6H2,1H3,(H,24,28)

Standard InChI Key:  WPOXDOSROYETAQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5086155

   ---

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: 391.39

Molecular Weight (Monoisotopic): 391.1508

AlogP: 4.77

#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: 8.98

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -0.46

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data