FR191413   Click here for help

GtoPdb Ligand ID: 669

Synonyms: FR 191413 | FR-191413
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 140.57
Molecular weight 687.18
XLogP 4.73
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1nc2c(n1Cc1ccccn1)cccc2OCc1c(Cl)ccc(c1Cl)N(C(=O)CNC(=O)C=Cc1ccc(nc1)NC(=O)C)C
Isomeric SMILES COc1nc2c(n1Cc1ccccn1)cccc2OCc1c(Cl)ccc(c1Cl)N(C(=O)CNC(=O)/C=C/c1ccc(nc1)NC(=O)C)C
InChI InChI=1S/C34H31Cl2N7O5/c1-21(44)40-29-14-10-22(17-38-29)11-15-30(45)39-18-31(46)42(2)26-13-12-25(35)24(32(26)36)20-48-28-9-6-8-27-33(28)41-34(47-3)43(27)19-23-7-4-5-16-37-23/h4-17H,18-20H2,1-3H3,(H,39,45)(H,38,40,44)/b15-11+
InChI Key KXMCFJQQOFOBKN-RVDMUPIBSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
(E)-3-(6-acetamidopyridin-3-yl)-N-[2-[[2,4-dichloro-3-[[2-methoxy-1-(pyridin-2-ylmethyl)benzimidazol-4-yl]oxymethyl]phenyl]-methylamino]-2-oxoethyl]prop-2-enamide
Synonyms Click here for help
FR 191413 | FR-191413
Database Links Click here for help
BindingDB Ligand 50146892
ChEMBL Ligand CHEMBL329762
GtoPdb PubChem SID 135650288
PubChem CID 10394861
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