[3H]maraviroc   Click here for help

GtoPdb Ligand ID: 803

Synonyms: [3H]UK 427,857 | [3H]UK-427,857
 Ligand is labelled  Ligand is radioactive
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 9
Topological polar surface area 63.05
Molecular weight 513.33
XLogP 6.82
No. Lipinski's rules broken 1
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Canonical SMILES O=C(C1CCC(CC1)(F)F)NC(c1ccccc1)CCN1C2CCC1CC(C2)n1c(C)nnc1C(C)C
Isomeric SMILES O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1CC(C2)n1c(C)nnc1C(C)C
InChI InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
[3H]UK 427,857 | [3H]UK-427,857
Database Links Click here for help
Specialist databases
GPCRdb Ligand [3H]maraviroc
Other databases
GtoPdb PubChem SID 135651174
PubChem CID 3002977
Search Google for chemical match using the InChIKey GSNHKUDZZFZSJB-HLMSNRGBSA-N
Search Google for chemicals with the same backbone GSNHKUDZZFZSJB
SynPHARM 2310 (in complex with CCR5)
UniChem Compound Search for chemical match using the InChIKey GSNHKUDZZFZSJB-HLMSNRGBSA-N
UniChem Connectivity Search for chemical match using the InChIKey GSNHKUDZZFZSJB-HLMSNRGBSA-N