2-Ethyl-adamantan-2-ylamine hydrochloride

ID: ALA506444

Chembl Id: CHEMBL506444

PubChem CID: 44562805

Max Phase: Preclinical

Molecular Formula: C12H22ClN

Molecular Weight: 179.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(N)C2CC3CC(C2)CC1C3.Cl

Standard InChI:  InChI=1S/C12H21N.ClH/c1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8;/h8-11H,2-7,13H2,1H3;1H

Standard InChI Key:  JKDUTNHREIIDCM-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: 179.31

Molecular Weight (Monoisotopic): 179.1674

AlogP: 2.55

#Rotatable Bonds: 1

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: 10.85

CX LogP: 2.35

CX LogD: -0.54

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.66

Np Likeness Score: 0.84

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