Details of the Drug

General Information of Drug (ID: DMCZSP3)

Drug Name

5-methoxycarbonylamino-N-acetyltryptamine

Synonyms

5-Methoxycarbonylamino-N-acetyltryptamine; GR 135531; 190277-13-5; 5-MCA-NAT; 5MCA-NAT; CHEMBL504585; methyl 3-(2-acetamidoethyl)-1H-indol-5-ylcarbamate; methyl N-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamate; Methyl {3-[2-(Acetylamino)ethyl]-1h-Indol-5-Yl}carbamate; Methyl [3-[2-(acetylamino)ethyl]-1H-indol-5-yl]carbamate; Tocris-0896; AC1N7T0H; GTPL3393; SCHEMBL4655625; CTK6J2921; CHEBI:93457; DTXSID70401560; MPZVHKLZCUEJFO-UHFFFAOYSA-N; MolPort-003-848-587; HMS3266P16; ZINC2567732; BN0231; BDBM50260394; PDSP2_001790

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)

275.3

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C14H17N3O3
IUPAC Name: methyl N-[3-(2-acetamidoethyl)-1H-indol-5-yl]carbamate
Canonical SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)NC(=O)OC
InChI: InChI=1S/C14H17N3O3/c1-9(18)15-6-5-10-8-16-13-4-3-11(7-12(10)13)17-14(19)20-2/h3-4,7-8,16H,5-6H2,1-2H3,(H,15,18)(H,17,19)
InChIKey: MPZVHKLZCUEJFO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4284525
ChEBI ID: CHEBI:93457
CAS Number: 190277-13-5
TTD ID: D01LAU

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	Inhibitor	[2]
Melatonin receptor type 1B (MTNR1B)	TT32JK8	MTR1B_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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: 3393).
2	Design and synthesis of benzofuranic derivatives as new ligands at the melatonin-binding site MT3. Bioorg Med Chem. 2008 May 1;16(9):4954-62.