2,2,2-trifluoroethyl 2-(1-methyl-1H-pyrazol-3-yl)isonicotinate

ID: ALA4849961

Chembl Id: CHEMBL4849961

PubChem CID: 164616135

Max Phase: Preclinical

Molecular Formula: C12H10F3N3O2

Molecular Weight: 285.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc(-c2cc(C(=O)OCC(F)(F)F)ccn2)n1

Standard InChI:  InChI=1S/C12H10F3N3O2/c1-18-5-3-9(17-18)10-6-8(2-4-16-10)11(19)20-7-12(13,14)15/h2-6H,7H2,1H3

Standard InChI Key:  TWBUILDKPBEMOR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4849961

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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: 285.23

Molecular Weight (Monoisotopic): 285.0725

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 57.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.21

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -1.68

References

1. Wang T, Zhang R, Liu Y, Fang Z, Zhang H, Fan Y, Yang S, Xiang R..  (2021)  Discovery of a new class of JMJD6 inhibitors and structure-activity relationship study.,  44  [PMID:33991627] [10.1016/j.bmcl.2021.128109]

Source

Source(1):

• Scientific Literature