1-(pyridin-2-yl)-4-(6-(4-(trifluoromethoxy)phenyl)pyridin-2-yl)piperazine

ID: ALA3730142

Chembl Id: CHEMBL3730142

PubChem CID: 117801724

Max Phase: Preclinical

Molecular Formula: C21H19F3N4O

Molecular Weight: 400.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  FC(F)(F)Oc1ccc(-c2cccc(N3CCN(c4ccccn4)CC3)n2)cc1

Standard InChI:  InChI=1S/C21H19F3N4O/c22-21(23,24)29-17-9-7-16(8-10-17)18-4-3-6-20(26-18)28-14-12-27(13-15-28)19-5-1-2-11-25-19/h1-11H,12-15H2

Standard InChI Key:  KFVAWOIYPQVVRD-UHFFFAOYSA-N

Associated Targets(non-human)

Scyl1 N-terminal kinase-like protein (54 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Beta-TC6 (562 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 400.40Molecular Weight (Monoisotopic): 400.1511AlogP: 4.37#Rotatable Bonds: 4
Polar Surface Area: 41.49Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 6.53CX LogP: 6.04CX LogD: 5.98
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.65Np Likeness Score: -1.55

References

1.  (2014)  Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, 

Source