ASN04450772   Click here for help

GtoPdb Ligand ID: 5519

Synonyms: ASN 04450772 | ASN-04450772
Compound class: Synthetic organic
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 8
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 202.25
Molecular weight 535.15
XLogP 1.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc(cc1)CNC(=O)C(N(C(=O)c1snc(c1N)C(=O)N)Cc1ccco1)c1ccc(cc1)O
Isomeric SMILES COc1ccc(cc1)CNC(=O)C(N(C(=O)c1snc(c1N)C(=O)N)Cc1ccco1)c1ccc(cc1)O
InChI InChI=1S/C26H25N5O6S/c1-36-18-10-4-15(5-11-18)13-29-25(34)22(16-6-8-17(32)9-7-16)31(14-19-3-2-12-37-19)26(35)23-20(27)21(24(28)33)30-38-23/h2-12,22,32H,13-14,27H2,1H3,(H2,28,33)(H,29,34)
InChI Key TVONKIFIPYRNRD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-amino-N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
Synonyms Click here for help
ASN 04450772 | ASN-04450772
Database Links Click here for help
ChEMBL Ligand CHEMBL1466483
GtoPdb PubChem SID 178102162
PubChem CID 3188786
Search Google for chemical match using the InChIKey TVONKIFIPYRNRD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TVONKIFIPYRNRD
UniChem Compound Search for chemical match using the InChIKey TVONKIFIPYRNRD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey TVONKIFIPYRNRD-UHFFFAOYSA-N