iodoaminopotentidine   Click here for help

GtoPdb Ligand ID: 1232

Abbreviated name: I-APT
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 127.8
Molecular weight 603.18
XLogP 4.05
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES N#CNC(=NCCCOc1cccc(c1)CN1CCCCC1)NCCNC(=O)c1ccc(c(c1)I)N
Isomeric SMILES N#CNC(=NCCCOc1cccc(c1)CN1CCCCC1)NCCNC(=O)c1ccc(c(c1)I)N
InChI InChI=1S/C26H34IN7O2/c27-23-17-21(8-9-24(23)29)25(35)30-11-12-32-26(33-19-28)31-10-5-15-36-22-7-4-6-20(16-22)18-34-13-2-1-3-14-34/h4,6-9,16-17H,1-3,5,10-15,18,29H2,(H,30,35)(H2,31,32,33)
InChI Key VJTYCMQYDRXNNY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-amino-N-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethyl]-3-iodobenzamide
Database Links Click here for help
CAS Registry No. 126632-01-7 (source: Scifinder)
ChEMBL Ligand CHEMBL72193
GtoPdb PubChem SID 135650404
PubChem CID 181461
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Search UniChem for chemicals with the same backbone VJTYCMQYDRXNNY