SN-38   Click here for help

GtoPdb Ligand ID: 6925

Synonyms: SN 38 lactone
PDB Ligand
Compound class: Synthetic organic
Comment: Active metabolite of irinotecan
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 101.65
Molecular weight 392.14
XLogP 3.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O
Isomeric SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O
InChI InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
InChI Key FJHBVJOVLFPMQE-QFIPXVFZSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug irinotecan
IUPAC Name Click here for help
(19S)-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
Synonyms Click here for help
SN 38 lactone
Database Links Click here for help
ChEMBL Ligand CHEMBL837
GtoPdb PubChem SID 178103507
PubChem CID 104842
RCSB PDB Ligand RS4
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Wikipedia SN-38

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Tocris
SN 38
Cat. No. 2684