2-(2-Cyclohexyl-2-(3,3-difluorocyclohexyl)ethyl)piperidine

ID: ALA4059578

Chembl Id: CHEMBL4059578

PubChem CID: 137634931

Max Phase: Preclinical

Molecular Formula: C19H33F2N

Molecular Weight: 313.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  FC1(F)CCCC(C(CC2CCCCN2)C2CCCCC2)C1

Standard InChI:  InChI=1S/C19H33F2N/c20-19(21)11-6-9-16(14-19)18(15-7-2-1-3-8-15)13-17-10-4-5-12-22-17/h15-18,22H,1-14H2

Standard InChI Key:  HTPCCLHCCYRYJM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4059578

    ---

Associated Targets(Human)

Liver (3974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cpt1b Carnitine palmitoyltransferase 1B (51 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Liver (4264 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: 313.48Molecular Weight (Monoisotopic): 313.2581AlogP: 5.54#Rotatable Bonds: 4
Polar Surface Area: 12.03Molecular Species: BASEHBA: 1HBD: 1
#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.58CX LogP: 5.02CX LogD: 2.11
Aromatic Rings: Heavy Atoms: 22QED Weighted: 0.72Np Likeness Score: 0.43

References

1. Tseng CC, Noordali H, Sani M, Madhani M, Grant DM, Frenneaux MP, Zanda M, Greig IR..  (2017)  Development of Fluorinated Analogues of Perhexiline with Improved Pharmacokinetic Properties and Retained Efficacy.,  60  (7): [PMID:28277663] [10.1021/acs.jmedchem.6b01592]

Source