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

ID: ALA5275467

Chembl Id: CHEMBL5275467

Max Phase: Preclinical

Molecular Formula: C19H16N4

Molecular Weight: 300.37

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(Nc2ncc(-c3ccccc3)nc2C#N)c1

Standard InChI:  InChI=1S/C19H16N4/c1-13-8-14(2)10-16(9-13)22-19-17(11-20)23-18(12-21-19)15-6-4-3-5-7-15/h3-10,12H,1-2H3,(H,21,22)

Standard InChI Key:  UFIIISMLRLRZAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275467

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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: 300.37

Molecular Weight (Monoisotopic): 300.1375

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 61.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -1.47

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