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

ID: ALA5076610

Chembl Id: CHEMBL5076610

PubChem CID: 156574684

Max Phase: Preclinical

Molecular Formula: C18H14F3N3O3

Molecular Weight: 377.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1cc(-c2ccccc2O)[nH]n1)c1ccccc1OC(F)(F)F

Standard InChI:  InChI=1S/C18H14F3N3O3/c19-18(20,21)27-16-8-4-2-6-13(16)17(26)22-10-11-9-14(24-23-11)12-5-1-3-7-15(12)25/h1-9,25H,10H2,(H,22,26)(H,23,24)

Standard InChI Key:  KPTFGUYQUFEYPS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5076610

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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: 377.32

Molecular Weight (Monoisotopic): 377.0987

AlogP: 3.61

#Rotatable Bonds: 5

Polar Surface Area: 87.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: 1.87

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.33

References

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

Source

Source(1):

• Patent Bioactivity Data