Details of the Drug

General Information of Drug (ID: DM2TIU3)

Drug Name

((3R,4R)-4-(o-tolyloxy)chroman-3-yl)methanamine

Synonyms

CHEMBL498509; ((3R,4R)-4-(o-tolyloxy)chroman-3-yl)methanamine; SCHEMBL5808356; BDBM50272715

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)

269.34

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H19NO2
IUPAC Name: [(3R,4R)-4-(2-methylphenoxy)-3,4-dihydro-2H-chromen-3-yl]methanamine
Canonical SMILES: CC1=CC=CC=C1O[C@@H]2[C@@H](COC3=CC=CC=C23)CN
InChI: InChI=1S/C17H19NO2/c1-12-6-2-4-8-15(12)20-17-13(10-18)11-19-16-9-5-3-7-14(16)17/h2-9,13,17H,10-11,18H2,1H3/t13-,17-/m1/s1
InChIKey: RQRGTZIPGLRQOJ-CXAGYDPISA-N

Cross-matching ID

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 Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.