N-[[5-(5-fluoro-2-hydroxy-phenyl)-1H-pyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzamide

ID: ALA5094931

Chembl Id: CHEMBL5094931

PubChem CID: 156574687

Max Phase: Preclinical

Molecular Formula: C18H13F4N3O3

Molecular Weight: 395.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1cc(-c2cc(F)ccc2O)[nH]n1)c1ccccc1OC(F)(F)F

Standard InChI:  InChI=1S/C18H13F4N3O3/c19-10-5-6-15(26)13(7-10)14-8-11(24-25-14)9-23-17(27)12-3-1-2-4-16(12)28-18(20,21)22/h1-8,26H,9H2,(H,23,27)(H,24,25)

Standard InChI Key:  WIYZFEMHYUGBII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094931

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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: 395.31

Molecular Weight (Monoisotopic): 395.0893

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 87.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.76

CX Basic pKa: 1.83

CX LogP: 4.00

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -1.52

References

1.  (2021)  Ube2k modulators and methods for their use, 

Source

Source(1):

• Patent Bioactivity Data