PA451   

GtoPdb Ligand ID: 2815

Synonyms: PA 451
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 75.55
Molecular weight 425.27
XLogP 6.97
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCOc1cc2c(cc1N(c1ncc(cn1)C(=O)O)C)C(C)(C)CCC2(C)C
Isomeric SMILES CCCCCOc1cc2c(cc1N(c1ncc(cn1)C(=O)O)C)C(C)(C)CCC2(C)C
InChI InChI=1S/C25H35N3O3/c1-7-8-9-12-31-21-14-19-18(24(2,3)10-11-25(19,4)5)13-20(21)28(6)23-26-15-17(16-27-23)22(29)30/h13-16H,7-12H2,1-6H3,(H,29,30)
InChI Key PMHLEYZHMPYVLJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6, 7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid
Synonyms
PA 451
Database Links
CAS Registry No. 457657-33-9 (source: Scifinder)
ChEMBL Ligand CHEMBL332486
GtoPdb PubChem SID 135650786
PubChem CID 9823741
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