A804598   Click here for help

GtoPdb Ligand ID: 4121

Synonyms: A 804598 | A-804598
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 73.1
Molecular weight 315.15
XLogP 3.54
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CNC(=NC(c1ccccc1)C)Nc1cccc2c1cccn2
Isomeric SMILES N#CNC(=N[C@H](c1ccccc1)C)Nc1cccc2c1cccn2
InChI InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1
InChI Key PQYCRDPLPKGSME-AWEZNQCLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-cyano-2-[(1S)-1-phenylethyl]-3-(quinolin-5-yl)guanidine
Synonyms Click here for help
A 804598 | A-804598
Database Links Click here for help
CAS Registry No. 1125758-85-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1628690
GtoPdb PubChem SID 178100943
PubChem CID 53325874
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Tocris
A 804598
Cat. No. 4473