Drug Information
| Drug General Information | Top | |||
|---|---|---|---|---|
| Drug ID |
D0S6JV
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| Former ID |
DCL000894
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| Drug Name |
Nepadutant
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| Synonyms |
MEN 11420; LS-55819; AC1MJ6M2; SCHEMBL1649325; GTPL2123; Cyclo(N-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparginyl-L-alpha-aspartyl-L-tryptophyl-L-phenylalanyl-L-2,3-diaminopropionyl-L-leucyl), cyclic(2-5)-peptide; (2S)-2-[[(3S,6S,9S,12S)-12-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoyl]amino]-6-benzyl-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carbonyl]amino]-4-methylpentanoic acid; Nepadutant [INN]; MEN-11,420; Cyclo(Asn(2-deoxy-2-AcNH-beta-D-Glc)-Asp-Trp-Phe-Dap-Leu)cyclo(2beta,5beta); Cyclo(N-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-L-asparaginyl-L-alpha-aspartyl-L-tryptophyl-L-phenylalanyl-L-2,3-diaminopropionyl-L-leucyl),cyclic(2-5)-peptide
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| Drug Type |
Small molecular drug
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| Indication | Infantile colics [ICD-11: DD93.1; ICD-10: R10.4] | Phase 1/2 | [1], [2] | |
| Postoperative ileus [ICD-11: DA91-DB30] | Phase 1/2 | [1], [2] | ||
| Company |
Menarini
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| Structure |
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Download2D MOL |
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| Formula |
C45H60N10O14
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| Canonical SMILES |
CC(C)CC(C(=O)O)NC(=O)C1CNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)NC(=O)C(CC(=O)NC5C(C(C(C(O5)CO)O)O)NC(=O)C)N
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| InChI |
1S/C45H60N10O14/c1-21(2)13-31(45(67)68)53-43(66)32-19-48-34(58)17-30(50-39(62)26(46)16-35(59)55-44-36(49-22(3)57)38(61)37(60)33(20-56)69-44)42(65)52-29(15-24-18-47-27-12-8-7-11-25(24)27)41(64)51-28(40(63)54-32)14-23-9-5-4-6-10-23/h4-12,18,21,26,28-33,36-38,44,47,56,60-61H,13-17,19-20,46H2,1-3H3,(H,48,58)(H,49,57)(H,50,62)(H,51,64)(H,52,65)(H,53,66)(H,54,63)(H,55,59)(H,67,68)/t26-,28-,29-,30-,31-,32-,33+,36+,37+,38+,44+/m0/s1
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| InChIKey |
NPSVXOVMLVOMDD-SXRVEDALSA-N
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| PubChem Compound ID | ||||
| PubChem Substance ID | ||||
| Target and Pathway | Top | |||
|---|---|---|---|---|
| Target(s) | Substance-K receptor (TACR2) | Target Info | Antagonist | [2] |
| KEGG Pathway | Calcium signaling pathway | |||
| Neuroactive ligand-receptor interaction | ||||
| Reactome | G alpha (q) signalling events | |||
| WikiPathways | Gastrin-CREB signalling pathway via PKC and MAPK | |||
| Peptide GPCRs | ||||
| GPCR ligand binding | ||||
| GPCR downstream signaling | ||||
| References | Top | |||
|---|---|---|---|---|
| REF 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: 2123). | |||
| REF 2 | Emerging drugs for postoperative ileus. Expert Opin Emerg Drugs. 2007 Nov;12(4):619-26. | |||
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