compound 4 [PMID: 19954973]   Click here for help

GtoPdb Ligand ID: 8623

Compound class: Synthetic organic
Comment: Compound 4 is reported to inhibit the activatable fibrinolysis inhibitor, plasma carboxypeptidase B2 (CPB2) [1]. Inhibitors of CBP2 have been investigated as novel treatments for thrombosis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 89.85
Molecular weight 275.13
XLogP 0.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NCCOC(C(=O)O)Cc1ncn(c1)c1ccccc1
Isomeric SMILES NCCO[C@H](C(=O)O)Cc1ncn(c1)c1ccccc1
InChI InChI=1S/C14H17N3O3/c15-6-7-20-13(14(18)19)8-11-9-17(10-16-11)12-4-2-1-3-5-12/h1-5,9-10,13H,6-8,15H2,(H,18,19)/t13-/m0/s1
InChI Key LVCATUGNENEDGZ-ZDUSSCGKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-(2-aminoethoxy)-3-(1-phenylimidazol-4-yl)propanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL589645
GtoPdb PubChem SID 252166824
PubChem CID 10286113
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