1-(4-Fluorophenyl)-N-[[3-[(4-methylpiperazin-1-yl)methyl]-phenyl]methyl]cyclopentanamine

ID: ALA3590561

Chembl Id: CHEMBL3590561

PubChem CID: 122181696

Max Phase: Preclinical

Molecular Formula: C24H32FN3O

Molecular Weight: 397.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN1CCN(Cc2cc(CNC3(c4ccc(F)cc4)CCCC3)ccc2O)CC1

Standard InChI:  InChI=1S/C24H32FN3O/c1-27-12-14-28(15-13-27)18-20-16-19(4-9-23(20)29)17-26-24(10-2-3-11-24)21-5-7-22(25)8-6-21/h4-9,16,26,29H,2-3,10-15,17-18H2,1H3

Standard InChI Key:  QBVFSXGKEMQSHQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3590561

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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: 397.54Molecular Weight (Monoisotopic): 397.2529AlogP: 3.84#Rotatable Bonds: 6
Polar Surface Area: 38.74Molecular Species: BASEHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 8.49CX Basic pKa: 9.09CX LogP: 3.47CX LogD: 2.15
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.78Np Likeness Score: -1.03

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