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]
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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

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Jump to Detail Molecular Expression Atlas of This Drug

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.