Compound 780A   Click here for help

GtoPdb Ligand ID: 13559

Compound class: Synthetic organic
Comment: Compound 780A is an hydroxycarboxylic acid receptor 2 (HCA2) agonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 105.33
Molecular weight 460.89
XLogP 2.66
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES CCCCN1C2=C(C(=O)N(CCCN3N=C(CC4=CC=C(C=C4)F)N=N3)C1=O)NC(=N2)Cl
Isomeric SMILES C(CCC)N1C(N(C(C=2NC(=NC12)Cl)=O)CCCN3N=C(N=N3)CC4=CC=C(C=C4)F)=O
InChI InChI=1S/C20H22ClFN8O2/c1-2-3-9-28-17-16(23-19(21)24-17)18(31)29(20(28)32)10-4-11-30-26-15(25-27-30)12-13-5-7-14(22)8-6-13/h5-8H,2-4,9-12H2,1H3,(H,23,24)
InChI Key VEEPFOJGVUXDRX-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-Butyl-8-chloro-1-(3-{5-[(4-fluorophenyl)methyl]-2H-tetrazol-2-yl}propyl)-3,7-dihydro-1H-purine-2,6-dione
Database Links Click here for help
GtoPdb PubChem SID 500839969
PubChem CID 59395852
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UniChem Connectivity Search for chemical match using the InChIKey VEEPFOJGVUXDRX-UHFFFAOYSA-N