2-((4-methylpyridin-2-yl)amino)-5-phenylnicotinonitrile

ID: ALA5285909

Chembl Id: CHEMBL5285909

Max Phase: Preclinical

Molecular Formula: C18H14N4

Molecular Weight: 286.34

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccnc(Nc2ncc(-c3ccccc3)cc2C#N)c1

Standard InChI:  InChI=1S/C18H14N4/c1-13-7-8-20-17(9-13)22-18-15(11-19)10-16(12-21-18)14-5-3-2-4-6-14/h2-10,12H,1H3,(H,20,21,22)

Standard InChI Key:  KPXLRFJJEZFTJN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5285909

    ---

Associated Targets(Human)

A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H358 (882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H460 (60772 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 286.34Molecular Weight (Monoisotopic): 286.1218AlogP: 4.07#Rotatable Bonds: 3
Polar Surface Area: 61.60Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.81CX Basic pKa: 4.77CX LogP: 4.18CX LogD: 4.18
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.79Np Likeness Score: -1.45

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