compound 1 [PMID: 23589301]   Click here for help

GtoPdb Ligand ID: 6488

Compound class: Synthetic organic
Comment: Please note that this compound appears in the publication and on PubChem with IUPAC name 3-benzyl-4-(cyclopropyl-(4-(2,5-dichlorophenyl)thiazol-2-yl)amino)-4-oxobutanoic acid, which differs to the IUPAC name listed above.
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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 98.74
Molecular weight 474.06
XLogP 5.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(C(=O)N(c1scc(n1)c1cc(Cl)ccc1Cl)C1CC1)Cc1ccccc1
Isomeric SMILES OC(=O)CC(C(=O)N(c1scc(n1)c1cc(Cl)ccc1Cl)C1CC1)Cc1ccccc1
InChI InChI=1S/C23H20Cl2N2O3S/c24-16-6-9-19(25)18(12-16)20-13-31-23(26-20)27(17-7-8-17)22(30)15(11-21(28)29)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,28,29)
InChI Key LCRQPJWEPVZEBE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{cyclopropyl[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]carbamoyl}-4-phenylbutanoic acid
Database Links Click here for help
GtoPdb PubChem SID 178103102
PubChem CID 67209274
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