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

ID: ALA3597456

Chembl Id: CHEMBL3597456

PubChem CID: 122183607

Max Phase: Preclinical

Molecular Formula: C16H17ClN2O

Molecular Weight: 252.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC1CCc2cccc(-c3ccncc3)c2CC1=O

Standard InChI:  InChI=1S/C16H16N2O.ClH/c17-15-5-4-11-2-1-3-13(14(11)10-16(15)19)12-6-8-18-9-7-12;/h1-3,6-9,15H,4-5,10,17H2;1H

Standard InChI Key:  QYLKVEOZZCOAMM-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: 252.32

Molecular Weight (Monoisotopic): 252.1263

AlogP: 2.13

#Rotatable Bonds: 1

Polar Surface Area: 55.98

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: 2.14

CX LogD: 1.48

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.79

Np Likeness Score: 0.21

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