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
• #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
  CAS Number: 130182-74-0
  TTD ID: D0P6SY

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]

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

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.