WP814

Ligand id: 8762

Name: WP814

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 9
Rotatable bonds 16
Topological polar surface area 325.48
Molecular weight 703.17
XLogP -5.87
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[2-oxo-2-[(2S,4S)-2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl]sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Database Links
ChEMBL Ligand CHEMBL2074989
PubChem CID 70682637
Search Google for chemical match using the InChIKey LZWDZFWNTFSAGM-PGODJVSRSA-N
Search Google for chemicals with the same backbone LZWDZFWNTFSAGM
Search UniChem for chemical match using the InChIKey LZWDZFWNTFSAGM-PGODJVSRSA-N
Search UniChem for chemicals with the same backbone LZWDZFWNTFSAGM
Comments
WP814 is doxorubicin with the cysteinyl moiety of reduced glutathione (GSH) linked at the C-14 position [1]. WP814 potently inhibits leukotriene C4 transport via the human multidrug resistance-associated protein 1 (ABCC1) in vitro.