WWL70   Click here for help

GtoPdb Ligand ID: 5289

Synonyms: WWL 70
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 85.52
Molecular weight 437.17
XLogP 4.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N(Cc1cccc(c1)c1ccncc1)C)Oc1ccc(cc1)c1ccc(cc1)C(=O)N
Isomeric SMILES O=C(N(Cc1cccc(c1)c1ccncc1)C)Oc1ccc(cc1)c1ccc(cc1)C(=O)N
InChI InChI=1S/C27H23N3O3/c1-30(18-19-3-2-4-24(17-19)22-13-15-29-16-14-22)27(32)33-25-11-9-21(10-12-25)20-5-7-23(8-6-20)26(28)31/h2-17H,18H2,1H3,(H2,28,31)
InChI Key QTWNORFUQILKJL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-carbamoylphenyl)phenyl N-methyl-N-{[3-(pyridin-4-yl)phenyl]methyl}carbamate
Synonyms Click here for help
WWL 70
Database Links Click here for help
CAS Registry No. 947669-91-2
GtoPdb PubChem SID 178101972
PubChem CID 17759121
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UniChem Connectivity Search for chemical match using the InChIKey QTWNORFUQILKJL-UHFFFAOYSA-N

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Tocris
WWL 70 (links to external site)
Cat. No. 3252