Details of the Drug

General Information of Drug (ID: DMEJ5CP)

Drug Name

SNAP-5036

Synonyms

SNAP-5036; CHEMBL282214; SCHEMBL7034334; NJWKVUCAVMYELV-UHFFFAOYSA-N; BDBM50160147; 2-[(4-Methoxyphenethyl)aminomethyl]-1,2,3,4-tetrahydronaphthalene; 2- [(4-Methoxyphenethyl)aminomethyl]-1,2,3,4-tetrahydronaphthalene

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)

295.4

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H25NO
IUPAC Name: 2-(4-methoxyphenyl)-N-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)ethanamine
Canonical SMILES: COC1=CC=C(C=C1)CCNCC2CCC3=CC=CC=C3C2
InChI: InChI=1S/C20H25NO/c1-22-20-10-7-16(8-11-20)12-13-21-15-17-6-9-18-4-2-3-5-19(18)14-17/h2-5,7-8,10-11,17,21H,6,9,12-15H2,1H3
InChIKey: NJWKVUCAVMYELV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9817640
TTD ID: D01BJZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Adrenergic receptor alpha-1A (ADRA1A)	DTT	ADRA1A	9.43E-01	-0.03	-0.25

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Pharmacophore identification of alpha(1A)-adrenoceptor antagonists. Bioorg Med Chem Lett. 2005 Feb 1;15(3):657-64.