oxo-arpromidine   Click here for help

GtoPdb Ligand ID: 1199

Synonyms: UR-PG136
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 109.05
Molecular weight 394.19
XLogP 1.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=NCCCc1[nH]cnc1)NC(=O)CC(c1ccccn1)c1ccc(cc1)F
Isomeric SMILES NC(=NCCCc1[nH]cnc1)NC(=O)CC(c1ccccn1)c1ccc(cc1)F
InChI InChI=1S/C21H23FN6O/c22-16-8-6-15(7-9-16)18(19-5-1-2-10-25-19)12-20(29)28-21(23)26-11-3-4-17-13-24-14-27-17/h1-2,5-10,13-14,18H,3-4,11-12H2,(H,24,27)(H3,23,26,28,29)
InChI Key UTJRWVBWVPCMQL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-pyridin-2-ylpropanamide
Synonyms Click here for help
UR-PG136
Database Links Click here for help
ChEMBL Ligand CHEMBL472273
GtoPdb PubChem SID 135651299
PubChem CID 25149244
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