ABL127   Click here for help

GtoPdb Ligand ID: 8608

Synonyms: ABL 127 | ABL-127 | compound 1 [PMID: 21639134]
Compound class: Synthetic organic
Comment: ABL127 is reported to inhibit protein phosphatase methylesterase 1 (PPME1) [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 76.15
Molecular weight 332.14
XLogP 2.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COC(=O)N1N(C(=O)OC)C(=O)C1(C1CCCC1)c1ccccc1
Isomeric SMILES COC(=O)N1N(C(=O)OC)C(=O)[C@@]1(C1CCCC1)c1ccccc1
InChI InChI=1S/C17H20N2O5/c1-23-15(21)18-14(20)17(13-10-6-7-11-13,19(18)16(22)24-2)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t17-/m0/s1
InChI Key ZRHWCAFAIHTQKD-KRWDZBQOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
dimethyl (3R)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate
Synonyms Click here for help
ABL 127 | ABL-127 | compound 1 [PMID: 21639134]
Database Links Click here for help
ChEMBL Ligand CHEMBL1475741
GtoPdb PubChem SID 252166809
PubChem CID 24856225
Search Google for chemical match using the InChIKey ZRHWCAFAIHTQKD-KRWDZBQOSA-N
Search Google for chemicals with the same backbone ZRHWCAFAIHTQKD
UniChem Compound Search for chemical match using the InChIKey ZRHWCAFAIHTQKD-KRWDZBQOSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZRHWCAFAIHTQKD-KRWDZBQOSA-N