3-((3,5-dimethoxyphenyl)amino)-6-phenylpyrazine-2-carbonitrile

ID: ALA5268535

Chembl Id: CHEMBL5268535

Max Phase: Preclinical

Molecular Formula: C19H16N4O2

Molecular Weight: 332.36

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2ncc(-c3ccccc3)nc2C#N)cc(OC)c1

Standard InChI:  InChI=1S/C19H16N4O2/c1-24-15-8-14(9-16(10-15)25-2)22-19-17(11-20)23-18(12-21-19)13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,21,22)

Standard InChI Key:  HJKGQPWLGDCRLT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268535

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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: 332.36

Molecular Weight (Monoisotopic): 332.1273

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 80.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.09

CX Basic pKa: ┄

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.28

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