(rac)-7-Amino-4-(2-methoxyphenyl)-5,7,8,9-tetrahydrobenzocyclohepten-6-one hydrochloride

ID: ALA3597451

Chembl Id: CHEMBL3597451

PubChem CID: 122183597

Max Phase: Preclinical

Molecular Formula: C18H20ClNO2

Molecular Weight: 281.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cccc2c1CC(=O)C(N)CC2.Cl

Standard InChI:  InChI=1S/C18H19NO2.ClH/c1-21-18-8-3-2-6-14(18)13-7-4-5-12-9-10-16(19)17(20)11-15(12)13;/h2-8,16H,9-11,19H2,1H3;1H

Standard InChI Key:  XUQOLYPDHHYLET-UHFFFAOYSA-N

Molecule Features

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

Calculated Properties

Molecular Weight: 281.36

Molecular Weight (Monoisotopic): 281.1416

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 52.32

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: 3.20

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: 0.48

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

Source(1):

• Scientific Literature