DG-051   Click here for help

GtoPdb Ligand ID: 6548

Synonyms: compound 20 [PMID: 19950900] [1]
Compound class: Synthetic organic
Comment: Leukotriene 4 hydrolase inhbitor
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 59
Molecular weight 389.14
XLogP 4.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCCN1CCCC1COc1ccc(cc1)Oc1ccc(cc1)Cl
Isomeric SMILES OC(=O)CCCN1CCC[C@H]1COc1ccc(cc1)Oc1ccc(cc1)Cl
InChI InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m0/s1
InChI Key PVCTYSQBVIGZRU-KRWDZBQOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(2S)-2-[4-(4-chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl]butanoic acid
Synonyms Click here for help
compound 20 [PMID: 19950900] [1]
Database Links Click here for help
ChEMBL Ligand CHEMBL565789
GtoPdb PubChem SID 178103162
PubChem CID 44537807
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SynPHARM 78669 (in complex with Leukotriene A4 hydrolase)