Drug General Information
Drug ID
D0A7RT
Former ID
DNC005229
Drug Name
Cholecystokinin-9
Indication Discovery agent Investigative [527234]
Structure
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2D MOL

3D MOL

Formula
C55H74N14O17S3
Canonical SMILES
CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(<br />=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=C<br />C=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCCN=C(N)N<br />)N
InChI
1S/C55H74N14O17S3/c1-87-21-18-37(64-51(79)40(24-31-14-16-33(17-15-31)86-89(83,84)85)68-54(82)42(26-45(71)72)67-48(76)35(56)12-8-20-60-55(58)59)49(77)62-29-44(70)63-41(25-32-28-61-36-13-7-6-11-34(32)36)52(80)65-38(19-22-88-2)50(78)69-43(27-46(73)74)53(81)66-39(47(57)75)23-30-9-4-3-5-10-30/h3-7,9-11,13-17,28,35,37-43,61H,8,12,18-27,29,56H2,1-2H3,(H2,57,75)(H,62,77)(H,63,70)(H,64,79)(H,65,80)(H,66,81)(H,67,76)(H,68,82)(H,69,78)(H,71,72)(H,73,74)(H4,58,59,60)(H,83,84,85)/t35-,37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
AOVFOMQIRNOPOR-LVHVEONVSA-N
PubChem Compound ID
Target and Pathway
Target(s) Gastrin/cholecystokinin type B receptor Target Info Inhibitor [527234]
KEGG Pathway Calcium signaling pathway
Neuroactive ligand-receptor interaction
Gastric acid 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 MAPK
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, Other
References
Ref 527234J Med Chem. 2004 Oct 7;47(21):5318-29.5-(tryptophylamino)-1,3-dioxoperhydropyrido[1,2-c]pyrimidine-based cholecystokinin receptor antagonists: reversal of CCK1 receptor subtype selectivity toward CCK2 receptors.
Ref 527234J Med Chem. 2004 Oct 7;47(21):5318-29.5-(tryptophylamino)-1,3-dioxoperhydropyrido[1,2-c]pyrimidine-based cholecystokinin receptor antagonists: reversal of CCK1 receptor subtype selectivity toward CCK2 receptors.

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