5-Amino-3-[4-(thien-2-yl)carbonylpiperidyl]-2-hydroxy-1,2,3,4-tetrahydronaphthalene Hydrochloride

ID: ALA1204041

Chembl Id: CHEMBL1204041

PubChem CID: 46197330

Max Phase: Preclinical

Molecular Formula: C20H25ClN2O2S

Molecular Weight: 356.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cl.Nc1cccc2c1C[C@@H](N1CCC(C(=O)c3cccs3)CC1)[C@H](O)C2

Standard InChI:  InChI=1S/C20H24N2O2S.ClH/c21-16-4-1-3-14-11-18(23)17(12-15(14)16)22-8-6-13(7-9-22)20(24)19-5-2-10-25-19;/h1-5,10,13,17-18,23H,6-9,11-12,21H2;1H/t17-,18-;/m1./s1

Standard InChI Key:  XUHWMHARVSZRSD-JAXOOIEVSA-N

Associated Targets(non-human)

Vesicular acetylcholine transporter (105 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SIGMAR1 Sigma-1 receptor (3326 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: 356.49Molecular Weight (Monoisotopic): 356.1558AlogP: 2.75#Rotatable Bonds: 3
Polar Surface Area: 66.56Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.21CX LogP: 2.58CX LogD: 1.71
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.66Np Likeness Score: -0.14

References

1. Efange SM, Khare AB, von Hohenberg K, Mach RH, Parsons SM, Tu Z..  (2010)  Synthesis and in vitro biological evaluation of carbonyl group-containing inhibitors of vesicular acetylcholine transporter.,  53  (7): [PMID:20218624] [10.1021/jm9017916]

Source