A740003   Click here for help

GtoPdb Ligand ID: 4119

Synonyms: A 740003 | A-740003
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 120.66
Molecular weight 474.24
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#CNC(=NC(C(C)(C)C)NC(=O)Cc1ccc(c(c1)OC)OC)Nc1cccc2c1cccn2
Isomeric SMILES N#CN/C(=N/C(C(C)(C)C)NC(=O)Cc1ccc(c(c1)OC)OC)/Nc1cccc2c1cccn2
InChI InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)
InChI Key PUHSRMSFDASMAE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-{1-[(E)-[(cyanoamino)[(quinolin-5-yl)amino]methylidene]amino]-2,2-dimethylpropyl}-2-(3,4-dimethoxyphenyl)acetamide
Synonyms Click here for help
A 740003 | A-740003
Database Links Click here for help
CAS Registry No. 861393-28-4 (source: Scifinder)
ChEMBL Ligand CHEMBL255787
GtoPdb PubChem SID 178100941
PubChem CID 23232014
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Tocris
A 740003
Cat. No. 3701