compound 7b [Haftchenary et al., 2013]   

GtoPdb Ligand ID: 8850

Compound class: Synthetic organic
Comment: Compound 7b was identified in a screening study to find inhibitors of the non-receptor type tyrosine phosphatase PTP1B (HGNC gene symbol PTPN1) [1]. PTPN1 inhibitors have been scrutinised for anti-type 2 diabetes potential.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 126.84
Molecular weight 629.26
XLogP 7.58
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(N(c1ccc(c(c1)O)C(=O)O)Cc1ccc(cc1)C1CCCCC1)CN(S(=O)(=O)c1cccc2c1cccc2N(C)C)C
Isomeric SMILES O=C(N(c1ccc(c(c1)O)C(=O)O)Cc1ccc(cc1)C1CCCCC1)CN(S(=O)(=O)c1cccc2c1cccc2N(C)C)C
InChI InChI=1S/C35H39N3O6S/c1-36(2)31-13-7-12-29-28(31)11-8-14-33(29)45(43,44)37(3)23-34(40)38(27-19-20-30(35(41)42)32(39)21-27)22-24-15-17-26(18-16-24)25-9-5-4-6-10-25/h7-8,11-21,25,39H,4-6,9-10,22-23H2,1-3H3,(H,41,42)
InChI Key JOFDSYLCZIHGGO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[(4-cyclohexylphenyl)methyl-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonyl-methylamino]acetyl]amino]-2-hydroxybenzoic acid
Database Links
ChEMBL Ligand CHEMBL1829872
GtoPdb PubChem SID 252827507
PubChem CID 56680468
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