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(rac)-7-Amino-4-(4-cyanophenyl)-5,7,8,9-tetrahydrobenzocyclohepten-6-one hydrochloride

ID: ALA3597445

Chembl Id: CHEMBL3597445

PubChem CID: 122183584

Max Phase: Preclinical

Molecular Formula: C18H17ClN2O

Molecular Weight: 276.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cl.N#Cc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cc1

Standard InChI: InChI=1S/C18H16N2O.ClH/c19-11-12-4-6-14(7-5-12)15-3-1-2-13-8-9-17(20)18(21)10-16(13)15;/h1-7,17H,8-10,20H2;1H

Standard InChI Key: KLFPKTJWNJWTOG-UHFFFAOYSA-N

LAP3 Tchem Leucine aminopeptidase (179 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ANPEP Aminopeptidase N (1645 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacterial leucyl aminopeptidase (60 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 276.34	Molecular Weight (Monoisotopic): 276.1263	AlogP: 2.61	#Rotatable Bonds: 1
Polar Surface Area: 66.88	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.96	CX LogP: 3.22	CX LogD: 2.55
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.81	Np Likeness Score: -0.11

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(1):