KRP 203-phosphate   Click here for help

GtoPdb Ligand ID: 2923

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 157.35
Molecular weight 509.08
XLogP 3.34
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OCC(COP(=O)(O)O)(CCc1ccc(cc1Cl)Sc1cccc(c1)Oc1ccccc1)N
Isomeric SMILES OCC(COP(=O)(O)O)(CCc1ccc(cc1Cl)Sc1cccc(c1)Oc1ccccc1)N
InChI InChI=1S/C23H25ClNO6PS/c24-22-14-21(10-9-17(22)11-12-23(25,15-26)16-30-32(27,28)29)33-20-8-4-7-19(13-20)31-18-5-2-1-3-6-18/h1-10,13-14,26H,11-12,15-16,25H2,(H2,27,28,29)
InChI Key BZVUYJGCYLMFGX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[2-amino-2-(2-{2-chloro-4-[(3-phenoxyphenyl)sulfanyl]phenyl}ethyl)-3-hydroxypropoxy]phosphonic acid
Database Links Click here for help
GtoPdb PubChem SID 135650459
PubChem CID 56947075
Search Google for chemical match using the InChIKey BZVUYJGCYLMFGX-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey BZVUYJGCYLMFGX-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BZVUYJGCYLMFGX-UHFFFAOYSA-N