Details of the Drug

General Information of Drug (ID: DMTH4BG)

Drug Name

Cis-3-phenoxy-2,3-dihydro-1H-inden-1-amine

Synonyms

CHEMBL530334; cis-3-phenoxy-2,3-dihydro-1H-inden-1-amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

225.28

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H15NO
IUPAC Name: (1R,3S)-3-phenoxy-2,3-dihydro-1H-inden-1-amine
Canonical SMILES: C1[C@H](C2=CC=CC=C2[C@H]1OC3=CC=CC=C3)N
InChI: InChI=1S/C15H15NO/c16-14-10-15(13-9-5-4-8-12(13)14)17-11-6-2-1-3-7-11/h1-9,14-15H,10,16H2/t14-,15+/m1/s1
InChIKey: AFPFOKAYUJMERG-CABCVRRESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine transporter (DAT)	TTVBI8W	SC6A3_HUMAN	Inhibitor	[1]
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Dopamine transporter (DAT)	DTT	SLC6A3	1.08E-03	-3.08	-1.99

Molecular Expression Atlas (MEA)

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References

1	Discovery of a potent, selective, and less flexible selective norepinephrine reuptake inhibitor (sNRI). Bioorg Med Chem Lett. 2008 Jul 15;18(14):4224-7.