2-((3-amino-5-methylphenyl)amino)quinoline-3-carbonitrile

ID: ALA5276537

Chembl Id: CHEMBL5276537

Max Phase: Preclinical

Molecular Formula: C17H14N4

Molecular Weight: 274.33

Names and Identifiers

Canonical SMILES:  Cc1cc(N)cc(Nc2nc3ccccc3cc2C#N)c1

Standard InChI:  InChI=1S/C17H14N4/c1-11-6-14(19)9-15(7-11)20-17-13(10-18)8-12-4-2-3-5-16(12)21-17/h2-9H,19H2,1H3,(H,20,21)

Standard InChI Key:  HRIHZWMSMMDMGE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276537

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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: 274.33

Molecular Weight (Monoisotopic): 274.1218

AlogP: 3.74

#Rotatable Bonds: 2

Polar Surface Area: 74.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.72

CX LogP: 3.71

CX LogD: 3.70

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: -1.49

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