General Information of the Compound
Compound ID
CP0046912
Compound Name
(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
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Synonyms
(1R)-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amine
(R)-N-2-Propynyl-1-indanamine
1H-Inden-1-amine, 2,3-dihydro-N-2-propynyl-, (1R)
Azilect (TN)
RAS
Rasagiline
Rasagiline (INN)
Rasagiline [INN]
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Structure
Formula
C12H13N
Molecular Weight
171.243
Canonical SMILES
C#CCN[C@@H]1CCc2ccccc12
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InChI
InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
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InChIKey
RUOKEQAAGRXIBM-GFCCVEGCSA-N
CAS
136236-51-6
Physicochemical Property
logP
1.8967
Rotatable Bonds
2
Heavy Atom Count
13
Polar Areas
12.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
13

"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: 3052776
SID: 15120458
ChEMBL ID
CHEMBL887
DrugBank ID
DB01367
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: PT01354, 5-hydroxytryptamine receptor 6
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 1.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00918, Amine oxidase [flavin-containing] A
 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)  8
1
IC50 = 680 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 1420 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 2340 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 3650 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
IC50 = 16440 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
IC50 = 29500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
7
IC50 = 52974 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
8
IC50 = 53000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 32 nM
2 IC50 = 410 nM
3 IC50 = 587 nM
4 IC50 = 630 nM
5 IC50 = 700 nM
6 IC50 = 710 nM
7 IC50 = 830 nM
8 IC50 = 1010 nM
9 IC50 = 1420 nM
10 IC50 = 2130 nM
11 IC50 = 14200 nM
12 IC50 = 50710 nM
13 Ki = 9700 nM
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)  7
1
IC50 = 13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 36 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 45.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 49.66 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
IC50 = 50 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
IC50 = 69 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
7
IC50 = 83 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4.4 nM
2 IC50 = 6 nM
3 IC50 = 7.87 nM
4 IC50 = 10 nM
5 IC50 = 14 nM
6 IC50 = 15.4 nM
7 IC50 = 23 nM
8 IC50 = 28.1 nM
9 IC50 = 36 nM
10 IC50 = 44 nM
11 IC50 = 70 nM
12 IC50 = 82.5 nM
13 IC50 = 83 nM
14 IC50 = 86 nM
15 IC50 = 530 nM
16 IC50 = 1010 nM
17 Ki = 700 nM
Clinical Information about the Compound
Drug 1 ( Rasagiline )
Drug Name Rasagiline
Company Teva Pharmaceutical Industries Ltd
Indication
Parkinson disease
Approved
Skin cancer
Patented
Skin imperfections
Patented
Target(s)
Monoamine oxidase type B (MAO-B)
 Target Info 
Inhibitor