Details of the Drug

General Information of Drug (ID: DM2TU6W)

Drug Name

2-(5-Nonyloxy-1H-indol-3-yl)-ethylamine

Synonyms

5-Nonyloxytryptamine; 5-(Nonyloxy)tryptamine; O-nonylserotonin; 5-(Nonyloxy)-1H-indole-3-ethanamine; 157798-12-4; 2-(5-nonoxy-1H-indol-3-yl)ethanamine; CHEMBL97450; CHEBI:64149; 3-(2-aminoethyl)-5-nonyloxyindole; 1H-Indole-3-ethanamine,5-(nonyloxy)-; 2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine; 5-(Nonyloxy)-tryptamine; Tocris-0901; NCGC00024858-01; Biomol-NT_000115; AC1L1C9C; GTPL106; SCHEMBL2335932; BPBio1_000133; AC1Q56M5; DTXSID4058653; CTK4C9475; ZINC1541570; BDBM50039947; AKOS030238973; 5-(nonyloxy)-tryptamine

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

302.5

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C19H30N2O
IUPAC Name: 2-(5-nonoxy-1H-indol-3-yl)ethanamine
Canonical SMILES: CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN
InChI: InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1797
ChEBI ID: CHEMBL97450
CAS Number: 157798-12-4
TTD ID: D0C3EX

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^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 1B receptor (HTR1B)	TTK8CXU	5HT1B_HUMAN	Agonist	[2]
5-HT 1D receptor (HTR1D)	TT6MSOK	5HT1D_HUMAN	Inhibitor	[3]

Molecular Interaction Atlas (MIA)

MIA 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: 106).
2	Identification of an amino acid residue important for binding of methiothepin and sumatriptan to the human 5-HT(1B) receptor. Eur J Pharmacol. 1999 Sep 10;380(2-3):171-81.
3	5-(Nonyloxy)tryptamine: a novel high-affinity 5-HT1D beta serotonin receptor agonist. J Med Chem. 1994 Sep 2;37(18):2828-30.