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colfosceril palmitate   Click here for help

GtoPdb Ligand ID: 2799

Synonyms: DPPC | Exosurf Neonatal®
Approved drug
colfosceril palmitate is an approved drug
Compound class: Metabolite
Comment: Colfosceril palmitate is a pulmonary surfactant.
2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 40
Topological polar surface area 118.17
Molecular weight 734.57
XLogP 13.85
No. Lipinski's rules broken 2

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O
InChI InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1
InChI Key KILNVBDSWZSGLL-KXQOOQHDSA-O

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Metabolite
Approved drug? Yes.
IUPAC Name Click here for help
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
International Nonproprietary Names Click here for help
INN number INN
6728 colfosceril palmitate
Synonyms Click here for help
DPPC | Exosurf Neonatal®
Database Links Click here for help
CAS Registry No. 63-89-8 (source: Scifinder)
ChEBI CHEBI:40265
GtoPdb PubChem SID 178100237
PubChem CID 160339
Search Google for chemical match using the InChIKey KILNVBDSWZSGLL-KXQOOQHDSA-O
Search Google for chemicals with the same backbone KILNVBDSWZSGLL
Search PubMed clinical trials colfosceril palmitate
Search PubMed titles colfosceril palmitate
Search PubMed titles/abstracts colfosceril palmitate
UniChem Compound Search for chemical match using the InChIKey KILNVBDSWZSGLL-KXQOOQHDSA-O
UniChem Connectivity Search for chemical match using the InChIKey KILNVBDSWZSGLL-KXQOOQHDSA-O
Wikipedia Colfosceril_palmitate