ISAM-140   Click here for help

GtoPdb Ligand ID: 11223

Synonyms: compound 22b [PMID: 26824742] | ISAM140
Compound class: Synthetic organic
Comment: ISAM-140 is an adenosine 2B receptor antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 69.29
Molecular weight 337.14
XLogP 4.64
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(OC(=O)C1=C(C)Nc2n(C1c1ccco1)c1ccccc1n2)C
Isomeric SMILES CC(OC(=O)C1=C(C)Nc2n(C1c1ccco1)c1ccccc1n2)C
InChI InChI=1S/C19H19N3O3/c1-11(2)25-18(23)16-12(3)20-19-21-13-7-4-5-8-14(13)22(19)17(16)15-9-6-10-24-15/h4-11,17H,1-3H3,(H,20,21)
InChI Key NYHLRBMDXQBOIB-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
propan-2-yl 4-(furan-2-yl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
Synonyms Click here for help
compound 22b [PMID: 26824742] | ISAM140
Database Links Click here for help
BindingDB Ligand 50159488
CAS Registry No. 932191-62-3 (source: PubChem)
ChEMBL Ligand CHEMBL3787197
GtoPdb PubChem SID 434122283
PubChem CID 17198004
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UniChem Compound Search for chemical match using the InChIKey NYHLRBMDXQBOIB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NYHLRBMDXQBOIB-UHFFFAOYSA-N