Drug Information

General Information
Drug ID
DR00213
Drug Name
Sincalide
Synonyms
CCK-8; CCK-8 (sulphated); cholecystokinin 8; cholecystokinin fragment 26-33 amide (sulphated)
Drug Type
Small molecular drug
Indication Discovery agent [ICD11:N.A.] preclinical [1]
Structure
3D MOL 2D MOL
Formula
C49H62N10O16S3
Canonical SMILES
CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
IZTQOLKUZKXIRV-YRVFCXMDSA-N
CAS Number
CAS 25126-32-3
Pharmaceutical Properties Molecular Weight 1143.3 Topological Polar Surface Area 486
Heavy Atom Count 78 Rotatable Bond Count 33
Hydrogen Bond Donor Count 13 Hydrogen Bond Acceptor Count 19
XLogP
-2.6
PubChem CID
9833444
PubChem SID
103316441 ,123121353 ,131307304 ,134346207 ,134997521 ,135651651 ,137240153 ,144206508 ,144207030 ,14792525 ,162182548 ,164814310 ,187072152 ,218903095 ,226493679 ,241182191 ,24133261 ,252359174 ,44931550 ,47207506 ,49689220 ,49689221 ,50112569 ,53789477 ,57373462 ,77763993
ChEBI ID
CHEBI:135946
TTD Drug ID
D0I8AF
DT(s) Transporting This Drug MRP2 Transporter Info Multidrug resistance-associated protein 2 Substrate [2]
OATP1B1 Transporter Info Organic anion transporting polypeptide 1B1 Substrate [3]
OATP1B3 Transporter Info Organic anion transporting polypeptide 1B3 Substrate [4]
Drug-Transporter Activity Data
Drug-Transporter Activity Data OATP1B3 Transporter Info Km =11.1 microM Oocytes-OATP1B3 [5]
References
1 ClinicalTrials.gov (NCT00706381) Thyroid Hormones Homeostasis and Energy Metabolism Changes During Stimulation of Endogenously Secreted Bile Acids (BAs)
2 Human hepatobiliary transport of organic anions analyzed by quadruple-transfected cells. Mol Pharmacol. 2005 Oct;68(4):1031-8.
3 Organic anion transporting polypeptide 1B1: a genetically polymorphic transporter of major importance for hepatic drug uptake. Pharmacol Rev. 2011 Mar;63(1):157-81.
4 Classification of inhibitors of hepatic organic anion transporting polypeptides (OATPs): influence of protein expression on drug-drug interactions. J Med Chem. 2012 May 24;55(10):4740-63.
5 Hepatic uptake of cholecystokinin octapeptide by organic anion-transporting polypeptides OATP4 and OATP8 of rat and human liver. Gastroenterology. 2001 Nov;121(5):1185-90.

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