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

ID: ALA3597460

Chembl Id: CHEMBL3597460

PubChem CID: 122183616

Max Phase: Preclinical

Molecular Formula: C16H16ClFN2O

Molecular Weight: 270.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC1CCc2cccc(-c3ccncc3F)c2CC1=O

Standard InChI:  InChI=1S/C16H15FN2O.ClH/c17-14-9-19-7-6-12(14)11-3-1-2-10-4-5-15(18)16(20)8-13(10)11;/h1-3,6-7,9,15H,4-5,8,18H2;1H

Standard InChI Key:  KUVFRMIUPHSTSQ-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: 270.31

Molecular Weight (Monoisotopic): 270.1168

AlogP: 2.27

#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: 2.29

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: 0.03

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