Dimethyl-(3a,6a,7,7-tetramethyl-hexahydro-2,5-methano-pentalen-2-yl)-amine

ID: ALA2203568

Chembl Id: CHEMBL2203568

PubChem CID: 71461151

Max Phase: Preclinical

Molecular Formula: C15H27N

Molecular Weight: 221.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C12CC3(C)CC(CC3(C)C1)C2(C)C

Standard InChI:  InChI=1S/C15H27N/c1-12(2)11-7-13(3)9-15(12,16(5)6)10-14(13,4)8-11/h11H,7-10H2,1-6H3

Standard InChI Key:  BCXGXPCLFPQFLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2203568

   N,N,3,7,9,9-hexamethyltricyclo[3.3.1.03,7]nonan-1-amine

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: 221.39

Molecular Weight (Monoisotopic): 221.2143

AlogP: 3.54

#Rotatable Bonds: 1

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.70

CX LogP: 3.18

CX LogD: 0.09

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: 0.63

References

1. Torres E, Fernández R, Miquet S, Font-Bardia M, Vanderlinden E, Naesens L, Vázquez S..  (2012)  Synthesis and Anti-influenza A Virus Activity of 2,2-Dialkylamantadines and Related Compounds.,  3  (12): [PMID:24900429] [10.1021/ml300279b]

Source

Source(1):

• Scientific Literature