(rac)-7-Amino-4-(6-methoxy-3-pyridyl)-5,7,8,9-tetrahydrobenzocyclohepten-6-one hydrochloride

ID: ALA3597463

Chembl Id: CHEMBL3597463

PubChem CID: 122183621

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O2

Molecular Weight: 282.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cn1.Cl

Standard InChI:  InChI=1S/C17H18N2O2.ClH/c1-21-17-8-6-12(10-19-17)13-4-2-3-11-5-7-15(18)16(20)9-14(11)13;/h2-4,6,8,10,15H,5,7,9,18H2,1H3;1H

Standard InChI Key:  YGXREBZLDDLINZ-UHFFFAOYSA-N

Associated Targets(Human)

LAP3 Tchem Leucine aminopeptidase (179 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ANPEP Aminopeptidase N (1645 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bacterial leucyl aminopeptidase (60 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: 282.34Molecular Weight (Monoisotopic): 282.1368AlogP: 2.14#Rotatable Bonds: 2
Polar Surface Area: 65.21Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.96CX LogP: 2.58CX LogD: 1.92
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.86Np Likeness Score: -0.23

References

1. Revelant G, Al-Lakkis-Wehbe M, Schmitt M, Alavi S, Schmitt C, Roux L, Al-Masri M, Schifano-Faux N, Maiereanu C, Tarnus C, Albrecht S..  (2015)  Exploring S1 plasticity and probing S1' subsite of mammalian aminopeptidase N/CD13 with highly potent and selective aminobenzosuberone inhibitors.,  23  (13): [PMID:25982416] [10.1016/j.bmc.2015.04.066]

Source