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

ID: ALA3597464

Chembl Id: CHEMBL3597464

PubChem CID: 122183624

Max Phase: Preclinical

Molecular Formula: C16H18ClN3O

Molecular Weight: 267.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.Nc1ccc(-c2cccc3c2CC(=O)C(N)CC3)cn1

Standard InChI:  InChI=1S/C16H17N3O.ClH/c17-14-6-4-10-2-1-3-12(13(10)8-15(14)20)11-5-7-16(18)19-9-11;/h1-3,5,7,9,14H,4,6,8,17H2,(H2,18,19);1H

Standard InChI Key:  CJQGSZAODZAYIS-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: 267.33

Molecular Weight (Monoisotopic): 267.1372

AlogP: 1.72

#Rotatable Bonds: 1

Polar Surface Area: 82.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.97

CX LogP: 1.91

CX LogD: 1.21

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: 0.61

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