ceruletide

Ligand id: 7589

Name: ceruletide

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 33
Hydrogen bond donors 17
Rotatable bonds 47
Topological polar surface area 585.08
Molecular weight 1351.45
XLogP -2.44
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name
(3S)-3-[[(2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid
International Nonproprietary Names
INN number INN
3351 ceruletide
Synonyms
caerulein | cerulein | ceruletide diethylamine | Tymtran®
Database Links
CAS Registry No. 17650-98-5
ChEBI CHEBI:59219
ChEMBL Ligand CHEMBL1201355
DrugBank Ligand DB00403
PubChem CID 16129675
Search Google for chemical match using the InChIKey YRALAIOMGQZKOW-HYAOXDFASA-N
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Search UniChem for chemical match using the InChIKey YRALAIOMGQZKOW-HYAOXDFASA-N
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Wikipedia Ceruletide
Comments
Ceruletide is a decapeptide derivative of cholecystokinin with the amino acid sequence is Pglu-Gln-Asp-Tyr[SO3H]-Thr-Gly-Trp-Met-Asp-Phe-NH2 and originally isolated from the skin of the Australian green tree frog, Litoria caerulea. In the research setting ceruletide can be used to induce pancreatitis in experimental animal models.