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

ID: ALA5083555

Chembl Id: CHEMBL5083555

PubChem CID: 137549272

Max Phase: Preclinical

Molecular Formula: C21H14Cl2FN3O2

Molecular Weight: 430.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(-c2ccc(F)cc2O)n2nc(C3CC3)c(-c3ccc(Cl)c(Cl)c3)c2[nH]1

Standard InChI:  InChI=1S/C21H14Cl2FN3O2/c22-14-6-3-11(7-15(14)23)19-20(10-1-2-10)26-27-16(9-18(29)25-21(19)27)13-5-4-12(24)8-17(13)28/h3-10,28H,1-2H2,(H,25,29)

Standard InChI Key:  UEDXZHIIAOFMPC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5083555

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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: 430.27

Molecular Weight (Monoisotopic): 429.0447

AlogP: 5.39

#Rotatable Bonds: 3

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: 4.93

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.79

References

1.  (2021)  Arf6 inhibitors and related methods, 

Source

Source(1):

• Patent Bioactivity Data