Details of the Drug

General Information of Drug (ID: DM25NLH)

Drug Name

N-1-isopropyltryptamine

Synonyms

1-Isopropyltryptamine; 2-(1-propan-2-ylindol-3-yl)ethanamine; N-1-isopropyltryptamine; AC1NOM56; GTPL159; SCHEMBL7749047; BDBM84943; MolPort-001-788-641; ZINC4600317; SBB081239; STK075425; AKOS000276209; MCULE-5027387412; 40619-60-1; 2-[1-(methylethyl)indol-3-yl]ethylamine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

202.3

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C13H18N2
IUPAC Name: 2-(1-propan-2-ylindol-3-yl)ethanamine
Canonical SMILES: CC(C)N1C=C(C2=CC=CC=C21)CCN
InChI: InChI=1S/C13H18N2/c1-10(2)15-9-11(7-8-14)12-5-3-4-6-13(12)15/h3-6,9-10H,7-8,14H2,1-2H3
InChIKey: ARHHZLRATAUACE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5115445
TTD ID: D0ZF1W

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Agonist	[2]

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
5-HT 2A receptor (HTR2A)	DTT	HTR2A	1.68E-01	-0.3	-0.14
5-HT 2A receptor (HTR2A)	DTT	HTR2A	5.59E-01	0.15	0.21

Molecular Expression Atlas (MEA)

MEA Detail

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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: 159).
2	Species variations in transmembrane region V of the 5-hydroxytryptamine type 2A receptor alter the structure-activity relationship of certain ergolines and tryptamines. Mol Pharmacol. 1994 Feb;45(2):277-86.