Spiro[pyrrolidine-2,2'-adamantane] hydrochloride

ID: ALA473914

Chembl Id: CHEMBL473914

Cas Number: 158833-10-4

PubChem CID: 44562843

Max Phase: Preclinical

Molecular Formula: C13H22ClN

Molecular Weight: 191.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1CNC2(C1)C1CC3CC(C1)CC2C3.Cl

Standard InChI:  InChI=1S/C13H21N.ClH/c1-2-13(14-3-1)11-5-9-4-10(7-11)8-12(13)6-9;/h9-12,14H,1-8H2;1H

Standard InChI Key:  JZLIAHKBHSSGPI-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: 191.32

Molecular Weight (Monoisotopic): 191.1674

AlogP: 2.56

#Rotatable Bonds: ┄

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.95

CX LogP: 2.31

CX LogD: -0.91

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.62

Np Likeness Score: 0.86

References

1. Kolocouris A, Spearpoint P, Martin SR, Hay AJ, López-Querol M, Sureda FX, Padalko E, Neyts J, De Clercq E..  (2008)  Comparisons of the influenza virus A M2 channel binding affinities, anti-influenza virus potencies and NMDA antagonistic activities of 2-alkyl-2-aminoadamantanes and analogues.,  18  (23): [PMID:18947998] [10.1016/j.bmcl.2008.10.003]

Source

Source(1):

• Scientific Literature