General Information of the Compound
Compound ID
CP0055789
Compound Name
Benzyl-methyl-prop-2-ynyl-amine
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Synonyms
A 19120
Benzyl-methyl-2-propinylamin
Benzyl-methyl-2-propinylamin [Czech]
Benzylmethylpropargylamine
Benzylmethylpropynylamine
Eudatin
Eutron
MO 911
Methylbenzylpropynylamine
N-Benzyl-N-methyl-2-propyn-1
N-Benzyl-N-methyl-2-propyn-1-amine
N-Benzyl-N-methyl-2-propynylamine
N-Methyl-N-2-propynylbenzylamine
N-Methyl-N-benzylpropynylamine
N-Methyl-N-propargylbenzylamine
N-benzyl-N-methylprop-2-yn-1-amine
N-methyl-N-(phenylmethyl)prop-2-yn-1-amine
Paragyline
Pargilina
Pargilina [INN-Spanish]
Pargylamine
Pargylin
Pargyline
Pargyline (INN)
Pargyline [INN:BAN]
Pargylinum
Pargylinum [INN-Latin]
Supirdyl
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Structure
Formula
C11H13N
Molecular Weight
159.232
Canonical SMILES
CN(CC#C)Cc1ccccc1
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InChI
InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
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InChIKey
DPWPWRLQFGFJFI-UHFFFAOYSA-N
CAS
555-57-7
Physicochemical Property
logP
1.7516
Rotatable Bonds
3
Heavy Atom Count
12
Polar Areas
3.24
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
12

"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).

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PubChem ID
CID: 4688
SID: 15171008
ChEMBL ID
CHEMBL673
DrugBank ID
DB01626
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: PT01362, Amine oxidase [flavin-containing] B
 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 = 150 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8.2 nM
2 IC50 = 48 nM
3 IC50 = 75.2 nM
4 IC50 = 80 nM
5 IC50 = 91 nM
6 IC50 = 120 nM
7 IC50 = 130 nM
8 IC50 = 188 nM
9 IC50 = 192 nM
10 IC50 = 194 nM
11 IC50 = 198.5 nM
12 IC50 = 200 nM
13 IC50 = 220 nM
14 IC50 = 782 nM
15 IC50 = 2600 nM
16 IC50 = 5000 nM
17 Ki = 1800 nM
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000462 HEKR2
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 > 1000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Pargyline )
Drug Name Pargyline
Company Abbott Laboratories Pharmaceutical Products Div
Indication
Hypertension
Approved
Skin imperfections
Patented
Muscular dystrophy
Patented
Target(s)
Monoamine oxidase type B (MAO-B)
 Target Info 
Inhibitor