General Information of the Compound
Compound ID
CP0377419
Compound Name
N-methyl-1-[(1R,2S)-1-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methanamine
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Synonyms
(1R,2S)-2,3-Dihydro-N-methyl-1-[4-(trifluoromethyl)phenoxy]-1H-indene-2-methanamine
1H-Indene-2-methanamine, 2,3-dihydro-N-methyl-1-(4-(trifluoromethyl)phenoxy)-, (1R-cis)-
9O1J7OU9Q5
BDBM50272710
CHEMBL497666
MDL-28618
MDL-28618A, (+)-
N-methyl((1R,2S)-1-(4-(trifluoromethyl)phenoxy)-2,3-dihydro-1H-inden-2-yl)methanamine
UNII-9O1J7OU9Q5
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Structure
Formula
C18H18F3NO
Molecular Weight
321.342
Canonical SMILES
CNC[C@@H]1Cc2ccccc2[C@@H]1Oc1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C18H18F3NO/c1-22-11-13-10-12-4-2-3-5-16(12)17(13)23-15-8-6-14(7-9-15)18(19,20)21/h2-9,13,17,22H,10-11H2,1H3/t13-,17+/m0/s1
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InChIKey
BDCMARKCSKLIKU-SUMWQHHRSA-N
Physicochemical Property
logP
4.2172
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 14595987
ChEMBL ID
CHEMBL497666
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 880 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 190 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( MDL-28618 )
Drug Name MDL-28618
Target(s)
Norepinephrine transporter (NET)
Inhibitor
Serotonin transporter (SERT)
Inhibitor