Drug General Information
Drug ID
DXSI1D
Drug Name
3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[3-(2,3-dichloro-phenyl)-ureido]-hexanoylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid
Synonyms
CHEMBL3142691
Indication Discovery agent Investigative [1587926]
Formula
C42H50Cl2N8O9
Canonical SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc3cccc(Cl)c3Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N
InChI
InChI=1S/C42H50Cl2N8O9/c1-42(2,3)61-41(60)52-32(21-25-23-47-28-16-8-7-14-26(25)28)38(57)48-30(17-9-10-19-46-40(59)51-29-18-11-15-27(43)35(29)44)37(56)50-33(22-34(53)54)39(58)49-31(36(45)55)20-24-12-5-4-6-13-24/h4-8,11-16,18,23,30-33,47H,9-10,17,19-22H2,1-3H3,(H2,45,55)(H,48,57)(H,49,58)(H,50,56)(H,52,60)(H,53,54)(H2,46,51,59)/t30-,31-,32-,33-/m0/s1
InChIKey
NEPCITQVDPCOKI-YRCZKMHPSA-N
Target and Pathway
Target(s) Gastrin/cholecystokinin type B receptor Target Info [1587926]
Cholecystokinin receptor type A Target Info [1587926]
KEGG Pathway Calcium signaling pathway
Neuroactive ligand-receptor interaction
Gastric acid secretionhsa04020:Calcium signaling pathway
Insulin secretion
Pancreatic secretion
PANTHER Pathway CCKR signaling map ST
PathWhiz Pathway Gastric Acid Production
Reactome Peptide ligand-binding receptors
G alpha (q) signalling events
Gastrin-CREB signalling pathway via PKC and MAPKR-HSA-375276:Peptide ligand-binding receptors
WikiPathways GPCRs, Class A Rhodopsin-like
Gastrin-CREB signalling pathway via PKC and MAPK
Secretion of Hydrochloric Acid in Parietal Cells
Peptide GPCRs
GPCR ligand binding
GPCR downstream signaling
GPCRs, OtherWP455:GPCRs, Class A Rhodopsin-like
References
Ref 1587926URL: https://www.ebi.ac.uk/chembl/ The ChEMBL database in 2017
Ref 1587926URL: https://www.ebi.ac.uk/chembl/ The ChEMBL database in 2017

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