Details of the Drug

General Information of Drug (ID: DMF76M8)

Drug Name
MDL-28618
Synonyms
MDL-28618; UNII-9O1J7OU9Q5; 9O1J7OU9Q5; CHEMBL497666; BDBM50272710; MDL-28618A, (+)-; 1H-Indene-2-methanamine, 2,3-dihydro-N-methyl-1-(4-(trifluoromethyl)phenoxy)-, (1R-cis)-; (1R,2S)-2,3-Dihydro-N-methyl-1-[4-(trifluoromethyl)phenoxy]-1H-indene-2-methanamine; N-methyl((1R,2S)-1-(4-(trifluoromethyl)phenoxy)-2,3-dihydro-1H-inden-2-yl)methanamine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 321.3
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H18F3NO
IUPAC Name
N-methyl-1-[(1R,2S)-1-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-2-yl]methanamine
Canonical SMILES
CNC[C@@H]1CC2=CC=CC=C2[C@@H]1OC3=CC=C(C=C3)C(F)(F)F
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
InChIKey
BDCMARKCSKLIKU-SUMWQHHRSA-N
Cross-matching ID
PubChem CID
14595987
ChEBI ID
CHEMBL497666
CAS Number
130182-74-0
TTD ID
D0P6SY
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and structure-activity relationships of selective norepinephrine reuptake inhibitors (sNRI) with a heterocyclic ring constraint. Bioorg Med Chem Lett. 2008 Aug 15;18(16):4495-8.