Details of the Drug

General Information of Drug (ID: DMVGP02)

Drug Name

N-(2-oxazolemethyl)milnacipran

Synonyms

CHEMBL256408; N-(2-oxazolemethyl)milnacipran

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)

327.4

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H25N3O2
IUPAC Name: N,N-diethyl-2-[(1,3-oxazol-2-ylmethylamino)methyl]-1-phenylcyclopropane-1-carboxamide
Canonical SMILES: CCN(CC)C(=O)C1(CC1CNCC2=NC=CO2)C3=CC=CC=C3
InChI: InChI=1S/C19H25N3O2/c1-3-22(4-2)18(23)19(15-8-6-5-7-9-15)12-16(19)13-20-14-17-21-10-11-24-17/h5-11,16,20H,3-4,12-14H2,1-2H3
InChIKey: NCRFMJNGTNNKEE-UHFFFAOYSA-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]

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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
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

Molecular Expression Atlas (MEA)

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References

1	Studies on the SAR and pharmacophore of milnacipran derivatives as monoamine transporter inhibitors. Bioorg Med Chem Lett. 2008 Feb 15;18(4):1346-9.