1.0 2016-05-22 06:35:22 UTC 2026-08-22 15:09:23 UTC Sincalide SmallMolecule Sincalide is an organic compound with the chemical formula C49H62N10O16S3. Sincalide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 1,143 g/mol, Sincalide is a heavy molecule. This compound acts as an agonist for two protein targets: the Gastrin/cholecystokinin type B receptor (CCKBR) and the Cholecystokinin receptor type A (CCKAR). Recorded exposure routes for the substance include intravenous administration. Sincalide is found in or released from three recorded sources: magnets within electrical and electronic equipment, credit card holders among household items, and unclassified diagnostic agents within healthcare, pharmaceuticals, and veterinary products. C49H62N10O16S3 1143.27 1142.350739478 (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-4-(methylsulfanyl)butanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-4-(methylsulfanyl)butanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid 25126-32-3 CSCC[C@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O 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 IZTQOLKUZKXIRV-YRVFCXMDSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Oligopeptides 3-alkylindoles Alpha amino acid amides Amino acids Amphetamines and derivatives Aspartic acid and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylthioethers Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Methionine and derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids and derivatives Organic oxides Organopnictogen compounds Phenoxy compounds Phenylalanine and derivatives Phenylsulfates Primary carboxylic acid amides Secondary carboxylic acid amides Substituted pyrroles Sulfenyl compounds Sulfuric acid monoesters Tryptamines and derivatives 3-alkylindole Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-oligopeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic heteropolycyclic compound Arylsulfate Aspartic acid or derivatives Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Dialkylthioether Dicarboxylic acid or derivatives Fatty acyl Fatty amide Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Methionine or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-amine N-substituted-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Phenoxy compound Phenylalanine or derivatives Phenylsulfate Primary aliphatic amine Primary amine Primary carboxylic acid amide Pyrrole Secondary carboxylic acid amide Substituted pyrrole Sulfate-ester Sulfenyl compound Sulfuric acid ester Sulfuric acid monoester Thioether Triptan Aromatic heteropolycyclic compounds Detected and Not Quantified Sincalide Drug Metabolism Action Pathway SMP0144342 logp -2.6 logp 0.48 ALOGPS logs -5.41 ALOGPS solubility 4.41e-03 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic -2 ChemAxon pka_strongest_basic 8.23 ChemAxon iupac (3S)-3-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-4-(methylsulfanyl)butanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid ChemAxon average_mass 1143.27 ChemAxon mono_mass 1142.350739478 ChemAxon smiles CSCC[C@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O ChemAxon formula C49H62N10O16S3 ChemAxon 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 ChemAxon inchikey IZTQOLKUZKXIRV-YRVFCXMDSA-N ChemAxon polar_surface_area 426.8 ChemAxon refractivity 282.07 ChemAxon polarizability 112.69 ChemAxon rotatable_bond_count 33 ChemAxon acceptor_count 16 ChemAxon donor_count 13 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72248bcbd8> DB09142 9833444 BE0000402 BE0001158