EXP3174   Click here for help

GtoPdb Ligand ID: 586

Synonyms: E-3174 | EXP 3174 | EXP-3174
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 109.58
Molecular weight 436.14
XLogP 6.57
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)Cl
Isomeric SMILES CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)Cl
InChI InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
InChI Key ZEUXAIYYDDCIRX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
Synonyms Click here for help
E-3174 | EXP 3174 | EXP-3174
Database Links Click here for help
BindingDB Ligand 50006909
CAS Registry No. 124750-92-1 (source: Scifinder)
ChEMBL Ligand CHEMBL907
GtoPdb PubChem SID 135650248
PubChem CID 108185
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Tocris
EXP 3174
Cat. No. 5728