citibrasine   Click here for help

GtoPdb Ligand ID: 8561

Synonyms: compound 7 [PMID: 21277783] [1]
Comment: Citibrasine (an acridone alkaloid derivative extracted of the stem bark of Swinglea glutinosa) is reported as a substrate-competitive inhibitor of cathepsin V [1]. Cathepsin V has been considered as a potential druggable molecular target because of the role that the enzyme plays in cancer progression.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 90.15
Molecular weight 331.11
XLogP 3.61
No. Lipinski's rules broken 0
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Canonical SMILES COc1c(OC)c(OC)c2c(c1O)c(=O)c1c(n2C)c(O)ccc1
Isomeric SMILES COc1c(OC)c(OC)c2c(c1O)c(=O)c1c(n2C)c(O)ccc1
InChI InChI=1S/C17H17NO6/c1-18-11-8(6-5-7-9(11)19)13(20)10-12(18)15(22-2)17(24-4)16(23-3)14(10)21/h5-7,19,21H,1-4H3
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
Synonyms Click here for help
compound 7 [PMID: 21277783] [1]
Database Links Click here for help
CAS Registry No. 86680-34-4 (source: PubChem)
ChEMBL Ligand CHEMBL1668599
GtoPdb PubChem SID 252166762
PubChem CID 19093029
Search Google for chemical match using the InChIKey QYPQTPVQPNLXHV-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey QYPQTPVQPNLXHV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QYPQTPVQPNLXHV-UHFFFAOYSA-N