compound 26a [PMID: 16242323]   Click here for help

GtoPdb Ligand ID: 6732

Compound class: Synthetic organic
Comment: Note that in [1] this compound is used as its dihydrochloride salt.
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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 15
Topological polar surface area 111.27
Molecular weight 611.38
XLogP 9.86
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCn1c(=O)c(NC(=O)Nc2c(cc(cc2C(C)C)N)C(C)C)c(c2c1nccc2)c1cccc(c1)OCCCC(C)C
Isomeric SMILES CCCCn1c(=O)c(NC(=O)Nc2c(cc(cc2C(C)C)N)C(C)C)c(c2c1nccc2)c1cccc(c1)OCCCC(C)C
InChI InChI=1S/C37H49N5O3/c1-8-9-18-42-35-29(16-11-17-39-35)32(26-14-10-15-28(20-26)45-19-12-13-23(2)3)34(36(42)43)41-37(44)40-33-30(24(4)5)21-27(38)22-31(33)25(6)7/h10-11,14-17,20-25H,8-9,12-13,18-19,38H2,1-7H3,(H2,40,41,44)
InChI Key PRCCYAKPEIWHCQ-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-[3-(4-methylpentoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea
Database Links Click here for help
GtoPdb PubChem SID 178103343
PubChem CID 73755242
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