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®
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.
Database Links
CAS Registry No. 17650-98-5
ChEBI CHEBI:59219
ChEMBL Ligand CHEMBL1201355
DrugBank Ligand DB00403
GtoPdb PubChem SID 223365924
PubChem CID 16129675
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Wikipedia Ceruletide