[3H]A804598   Click here for help

GtoPdb Ligand ID: 5408

Synonyms: [3H]A 804598
 Ligand is labelled  Ligand is radioactive
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 3.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CN=C(Nc1cccc2c1cccn2)NC(c1ccccc1)C
Isomeric SMILES N#C/N=C(\Nc1cccc2c1cccn2)/N[C@H](c1ccc(cc1)[3H])C
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/i2T
InChI Key PQYCRDPLPKGSME-MEVLSXKGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-2-cyano-3-[(1S)-1-[(4-3H)phenyl]ethyl]-1-(quinolin-5-yl)guanidine
Synonyms Click here for help
[3H]A 804598
Database Links Click here for help
ChEMBL Ligand CHEMBL574539
GtoPdb PubChem SID 178102061
PubChem CID 45481830
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