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
SMILES / InChI / InChIKey
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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)
InChI Key LWULHXVBLMWCHO-UHFFFAOYSA-N
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
Synonyms Click here for help
SR-142948A
Database Links Click here for help
ChEMBL Ligand CHEMBL3040381
GtoPdb PubChem SID 135651074
PubChem CID 5311451
Search Google for chemical match using the InChIKey LWULHXVBLMWCHO-UHFFFAOYSA-N
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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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Tocris
SR 142948
Cat. No. 2309