2-((3,5-dimethylphenyl)amino)-6-methyl-5-phenylnicotinonitrile

ID: ALA5288795

Chembl Id: CHEMBL5288795

Max Phase: Preclinical

Molecular Formula: C21H19N3

Molecular Weight: 313.40

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(Nc2nc(C)c(-c3ccccc3)cc2C#N)c1

Standard InChI:  InChI=1S/C21H19N3/c1-14-9-15(2)11-19(10-14)24-21-18(13-22)12-20(16(3)23-21)17-7-5-4-6-8-17/h4-12H,1-3H3,(H,23,24)

Standard InChI Key:  JHTIZTJUILGBKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288795

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 313.40

Molecular Weight (Monoisotopic): 313.1579

AlogP: 5.29

#Rotatable Bonds: 3

Polar Surface Area: 48.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.19

CX LogP: 5.45

CX LogD: 5.45

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -1.17

References

1. Hou Z, Lockwood L, Zhang D, Occhiuto CJ, Mo L, Aldrich KE, Stoub HE, Gallo KA, Liby KT, Odom AL..  (2023)  Exploring structural effects in a new class of NRF2 inhibitors.,  14  (1.0): [PMID:36760735] [10.1039/d2md00211f]

Source

Source(1):

• Scientific Literature