General Information of the Compound
Compound ID
CP0049450
Compound Name
((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-methyl-naphthalen-1-ylmethyl-amine
    Show/Hide
Synonyms
(2E)-N,6,6-trimethyl-N-(1-naphthylmethyl)-2-hepten-4-yn-1-amine
(2E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
(E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine
(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalene methanamine
(E)-N-(6,6-Dimethyl-2-hepten-4-ynyl)-N-methyl-1-naphthalenemethylamine
(E)-N-(6,6-dimethyl-2-heptenynyl)-N-methyl-1-naphthalenementhamin hydrochloride
Bramazil
Lamasil
Lamasil (TN)
Lamisil (TN)
Lamisil AT
Lamisil Tablet
Lamisil, Terbinex, Corbinal, Zabel, Terbinafine
SF 86-327
SF-86-327
TerbiFoam
Terbina
Terbinafine
Terbinafine (USAN/INN)
Terbinafine [USAN:BAN:INN]
Terbinafine, SF-86-327, Lamisil, TBNF
Terbisil (TN)
Ternbinafine HCl
Zabel (TN)
    Show/Hide
Structure
Formula
C21H25N
Molecular Weight
291.438
Canonical SMILES
CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
    Show/Hide
InChI
InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
    Show/Hide
InChIKey
DOMXUEMWDBAQBQ-WEVVVXLNSA-N
CAS
91161-71-6
Physicochemical Property
logP
4.8773
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
3.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
22

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 1549008
SID: 14800096
ChEMBL ID
CHEMBL822
DrugBank ID
DB00857
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00817, Cytochrome P450 2D6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Terbinafine )
Drug Name Terbinafine
Company Celtic Pharma
Indication
Fungal infection
Approved
Onychomycosis
Phase 2
Target(s)
Candida Squalene epoxidase (Candi ERG1)
 Target Info 
Modulator