Details of the Drug

General Information of Drug (ID: DMI75A3)

Drug Name

BOMPPA

Synonyms

benzyloxy-methoxyphenyl-propylamide; compound 10 [PMID: 23228808]

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

341.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H27NO3
IUPAC Name: N-[3-[5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl]propyl]propanamide
Canonical SMILES: CCC(=O)NCCCC1=C(C=CC(=C1)OC)CC2=CC(=CC=C2)OC
InChI: InChI=1S/C21H27NO3/c1-4-21(23)22-12-6-8-17-15-20(25-3)11-10-18(17)13-16-7-5-9-19(14-16)24-2/h5,7,9-11,14-15H,4,6,8,12-13H2,1-3H3,(H,22,23)
InChIKey: GJRIGACGWLYZAO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Melatonin receptor type 1A (MTNR1A)	TT0WAIE	MTR1A_HUMAN	Agonist	[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
Melatonin receptor type 1A (MTNR1A)	DTT	MTNR1A	5.71E-01	-0.08	-0.54

Molecular Expression Atlas (MEA)

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References

1	Development of substituted N-[3-(3-methoxylphenyl)propyl] amides as MT(2)-selective melatonin agonists: improving metabolic stability. Bioorg Med Chem. 2013 Jan 15;21(2):547-52.