1,9-Difluoro-5,6,8,9,10,11-hexahydro-7H-5,9:7,11-dimethanobenzo[9]annulen-7-amine hydrochloride

ID: ALA5170999

Chembl Id: CHEMBL5170999

PubChem CID: 168269569

Max Phase: Preclinical

Molecular Formula: C16H18ClF2N

Molecular Weight: 261.31

Names and Identifiers

Canonical SMILES:  Cl.NC12CC3c4c(F)cccc4C4CC(F)(C1)CC43C2

Standard InChI:  InChI=1S/C16H17F2N.ClH/c17-12-3-1-2-9-10-4-14(18)6-15(19)5-11(13(9)12)16(10,7-14)8-15;/h1-3,10-11H,4-8,19H2;1H

Standard InChI Key:  NYCGBUQYIABAJS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 261.31

Molecular Weight (Monoisotopic): 261.1329

AlogP: 3.39

#Rotatable Bonds: ┄

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.46

CX LogP: 1.99

CX LogD: -0.75

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.76

Np Likeness Score: 0.25

References

1. Turcu AL, Companys-Alemany J, Phillips MB, Patel DS, Griñán-Ferré C, Loza MI, Brea JM, Pérez B, Soto D, Sureda FX, Kurnikova MG, Johnson JW, Pallàs M, Vázquez S..  (2022)  Design, synthesis, and in vitro and in vivo characterization of new memantine analogs for Alzheimer's disease.,  236  [PMID:35453065] [10.1016/j.ejmech.2022.114354]

Source

Source(1):

• Scientific Literature