SR142948A   Click here for help

GtoPdb Ligand ID: 1580

Synonyms: SR-142948A
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 125.71
Molecular weight 685.38
XLogP 6.11
No. Lipinski's rules broken 2
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Canonical SMILES COc1cccc(c1c1cc(nn1c1ccc(cc1C(C)C)C(=O)N(CCCN(C)C)C)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
Isomeric SMILES COc1cccc(c1c1cc(nn1c1ccc(cc1C(C)C)C(=O)N(CCCN(C)C)C)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
InChI InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[5-(2,6-dimethoxyphenyl)-1-[4-(3-dimethylaminopropyl-methylcarbamoyl)-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
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Database Links Click here for help
Specialist databases
GPCRdb Ligand SR142948A
Other databases
ChEMBL Ligand CHEMBL3040381
GtoPdb PubChem SID 135651074
PubChem CID 5311451
Search Google for chemical match using the InChIKey LWULHXVBLMWCHO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone LWULHXVBLMWCHO
UniChem Compound Search for chemical match using the InChIKey LWULHXVBLMWCHO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey LWULHXVBLMWCHO-UHFFFAOYSA-N
Wikipedia SR-142,948

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SR 142948 (links to external site)
Cat. No. 2309