MRS1177   Click here for help

GtoPdb Ligand ID: 468

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 85.32
Molecular weight 389.07
XLogP 4.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2c(c1)c1nc(nn1c(n2)NC(=O)c1ccccc1)c1ccco1
Isomeric SMILES Clc1ccc2c(c1)c1nc(nn1c(n2)NC(=O)c1ccccc1)c1ccco1
InChI InChI=1S/C20H12ClN5O2/c21-13-8-9-15-14(11-13)18-23-17(16-7-4-10-28-16)25-26(18)20(22-15)24-19(27)12-5-2-1-3-6-12/h1-11H,(H,22,24,27)
InChI Key XIEBLXLGWFCYEP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(9-chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)benzamide
Database Links Click here for help
BindingDB Ligand 50053925
ChEMBL Ligand CHEMBL317382
GtoPdb PubChem SID 135650645
PubChem CID 10045876
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