SMP-797   Click here for help

GtoPdb Ligand ID: 6729

Synonyms: compound 22b [PMID: 16242323] [1]
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 4
Rotatable bonds 14
Topological polar surface area 131.5
Molecular weight 585.33
XLogP 7.08
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)OCCCO
Isomeric SMILES CCCCn1c(=O)c(NC(=O)Nc2c(cc(cc2C(C)C)N)C(C)C)c(c2c1nccc2)c1cccc(c1)OCCCO
InChI InChI=1S/C34H43N5O4/c1-6-7-15-39-32-26(13-9-14-36-32)29(23-11-8-12-25(18-23)43-17-10-16-40)31(33(39)41)38-34(42)37-30-27(21(2)3)19-24(35)20-28(30)22(4)5/h8-9,11-14,18-22,40H,6-7,10,15-17,35H2,1-5H3,(H2,37,38,42)
InChI Key HNRUUMLUBDTZHX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-amino-2,6-bis(propan-2-yl)phenyl]-3-{1-butyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl}urea
Synonyms Click here for help
compound 22b [PMID: 16242323] [1]
Database Links Click here for help
CAS Registry No. 259224-95-8 (source: Scifinder)
ChEMBL Ligand CHEMBL573970
GtoPdb PubChem SID 178103340
PubChem CID 9938311
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