1-(2-Fluorophenyl)-N-[[3-[1-methyl-4-piperidyl)methyl]-phenyl]methyl]cyclopentanamide

ID: ALA3590571

Chembl Id: CHEMBL3590571

PubChem CID: 91669210

Max Phase: Preclinical

Molecular Formula: C25H33FN2

Molecular Weight: 380.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCC(Cc2cccc(CNC3(c4ccccc4F)CCCC3)c2)CC1

Standard InChI:  InChI=1S/C25H33FN2/c1-28-15-11-20(12-16-28)17-21-7-6-8-22(18-21)19-27-25(13-4-5-14-25)23-9-2-3-10-24(23)26/h2-3,6-10,18,20,27H,4-5,11-17,19H2,1H3

Standard InChI Key:  RNRQDUYTAFOBNM-UHFFFAOYSA-N

Associated Targets(Human)

BT-474 (2113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HMEC (560 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1D2 Tchem Nuclear receptor subfamily 1 group D member 2 (13 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: 380.55Molecular Weight (Monoisotopic): 380.2628AlogP: 5.27#Rotatable Bonds: 6
Polar Surface Area: 15.27Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.39CX LogP: 5.61CX LogD: 2.82
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.73Np Likeness Score: -0.73

References

1. Torrente E, Parodi C, Ercolani L, De Mei C, Ferrari A, Scarpelli R, Grimaldi B..  (2015)  Synthesis and in Vitro Anticancer Activity of the First Class of Dual Inhibitors of REV-ERBβ and Autophagy.,  58  (15): [PMID:26135471] [10.1021/acs.jmedchem.5b00511]

Source