Details of the Drug

General Information of Drug (ID: DMNO51B)

Drug Name

AAE-M-PBP-amine

Synonyms

acetylaminoethyl-methyl-phenylbutoxyphenyl-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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

340.5

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H28N2O2
IUPAC Name: N-[2-[N-methyl-3-(4-phenylbutoxy)anilino]ethyl]acetamide
Canonical SMILES: CC(=O)NCCN(C)C1=CC(=CC=C1)OCCCCC2=CC=CC=C2
InChI: InChI=1S/C21H28N2O2/c1-18(24)22-14-15-23(2)20-12-8-13-21(17-20)25-16-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,12-13,17H,6-7,11,14-16H2,1-2H3,(H,22,24)
InChIKey: VJIVACBGAAEDPS-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	[2]

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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	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8289).
2	MT1-selective melatonin receptor ligands: synthesis, pharmacological evaluation, and molecular dynamics investigation of N-{[(3-O-substituted)anilino]alkyl}amides. ChemMedChem. 2012 Nov;7(11):1954-64.