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

ID: ALA3597457

Chembl Id: CHEMBL3597457

PubChem CID: 122183609

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O

Molecular Weight: 266.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cccc3c2CC(=O)C(N)CC3)ccn1.Cl

Standard InChI:  InChI=1S/C17H18N2O.ClH/c1-11-9-13(7-8-19-11)14-4-2-3-12-5-6-16(18)17(20)10-15(12)14;/h2-4,7-9,16H,5-6,10,18H2,1H3;1H

Standard InChI Key:  KEOMEANMRPDYGR-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: 266.34

Molecular Weight (Monoisotopic): 266.1419

AlogP: 2.44

#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: 2.27

CX LogD: 1.60

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: 0.19

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