Ceruletide diethylamineProduct ingredient for Ceruletide
- Name
- Ceruletide diethylamine
- Drug Entry
- Ceruletide
Caerulein is a specific decapeptide similar in action and composition to the natural gastrointestinal peptide hormone cholecystokinin. It exerts stimulatory effects on the gastric, biliary, and pancreatic secretion, as well as on certain smooth muscles.
- Accession Number
- DBSALT001364
- Structure
Structure for Ceruletide diethylamine (DBSALT001364)
- Synonyms
- Not Available
- UNII
- 4E1MIA8QQL
- CAS Number
- 71247-25-1
- Weight
- Average: 1425.55
Monoisotopic: 1424.537688129 - Chemical Formula
- C62H84N14O21S2
- InChI Key
- FHDKSYKZXIFRKJ-CBCFNHQSSA-N
- InChI
- InChI=1S/C58H73N13O21S2.C4H11N/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30;1-3-5-4-2/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91);5H,3-4H2,1-2H3/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+;/m1./s1
- IUPAC Name
- (3S)-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]-3-carboxypropanamido]-3-[4-(sulfooxy)phenyl]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid; diethylamine
- SMILES
- CCNCC.CSCC[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(OS(O)(=O)=O)C=C1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O
- External Links
- ChemSpider
- 10482266
- ChEBI
- 59223
- ChEMBL
- CHEMBL1200755
- Predicted Properties
Property Value Source Water Solubility 0.0116 mg/mL ALOGPS logP -0.19 ALOGPS logP -5.2 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) -2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 17 Chemaxon Polar Surface Area 551.4 Å2 Chemaxon Rotatable Bond Count 40 Chemaxon Refractivity 325.74 m3·mol-1 Chemaxon Polarizability 131.66 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon