compound 2 [PMID: 19230660]   Click here for help

GtoPdb Ligand ID: 5530

Compound class: Synthetic organic
Comment: The chemical structure of this compound is drawn from the article which describes its discovery [1]. The entry on PubChem linked to above shows a different tautomer, with InChi Key VXQODUTXJSINFP-LJAQVGFWSA-N.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 82.5
Molecular weight 542.34
XLogP 5.65
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCCN(CC1)C(=O)c1ccc2c(c1)nc1n2C(C(C)C)C(=O)Nc2c1cc(cc2)NC1CCCCCC1
Isomeric SMILES CN1CCCN(CC1)C(=O)c1ccc2c(c1)nc1n2[C@@H](C(C)C)C(=O)Nc2c1cc(cc2)NC1CCCCCC1
InChI InChI=1S/C32H42N6O2/c1-21(2)29-31(39)35-26-13-12-24(33-23-9-6-4-5-7-10-23)20-25(26)30-34-27-19-22(11-14-28(27)38(29)30)32(40)37-16-8-15-36(3)17-18-37/h11-14,19-21,23,29,33H,4-10,15-18H2,1-3H3,(H,35,39)/t29-/m0/s1
InChI Key MZUNJRMUTJBHGB-LJAQVGFWSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
ChEMBL Ligand CHEMBL463274
GtoPdb PubChem SID 178102172
PubChem CID 11856565
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Search UniChem for chemical match using the InChIKey MZUNJRMUTJBHGB-LJAQVGFWSA-N
Search UniChem for chemicals with the same backbone MZUNJRMUTJBHGB