triazine compound PC1   

GtoPdb Ligand ID: 6064

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 142.55
Molecular weight 451.23
XLogP 3.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCc1ccc(cc1)Cn1c(=O)nc(n(c1=O)Cc1ccc(cc1)OC)NCCN=C(N)N
Isomeric SMILES CCc1ccc(cc1)Cn1c(=O)nc(n(c1=O)Cc1ccc(cc1)OC)NCCN=C(N)N
InChI InChI=1S/C23H29N7O3/c1-3-16-4-6-17(7-5-16)15-30-22(31)28-21(27-13-12-26-20(24)25)29(23(30)32)14-18-8-10-19(33-2)11-9-18/h4-11H,3,12-15H2,1-2H3,(H4,24,25,26)(H,27,28,31)
InChI Key FIIIITZGLKCLHY-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[2-[[5-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
Database Links
ChEMBL Ligand CHEMBL457515
GtoPdb PubChem SID 178102685
PubChem CID 11951384
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