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

ID: ALA5091711

Chembl Id: CHEMBL5091711

PubChem CID: 156575111

Max Phase: Preclinical

Molecular Formula: C19H16F3N3O3

Molecular Weight: 391.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc(CNC(=O)c2ccccc2OC(F)(F)F)n[nH]1

Standard InChI:  InChI=1S/C19H16F3N3O3/c1-27-16-8-4-2-6-13(16)15-10-12(24-25-15)11-23-18(26)14-7-3-5-9-17(14)28-19(20,21)22/h2-10H,11H2,1H3,(H,23,26)(H,24,25)

Standard InChI Key:  OZHQTZAFEPUWPD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5091711

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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: 391.35

Molecular Weight (Monoisotopic): 391.1144

AlogP: 3.91

#Rotatable Bonds: 6

Polar Surface Area: 76.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.68

CX Basic pKa: 1.87

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.47

References

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

Source

Source(1):

• Patent Bioactivity Data