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]
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) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
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
CHEMBL93457
CAS Number
190277-13-5
TTD ID
D01LAU
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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]
Molecular Interaction Atlas (MIA) 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.