NVP-AAM077   Click here for help

GtoPdb Ligand ID: 4276

Synonyms: PEAQX
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 5
Rotatable bonds 5
Topological polar surface area 145.09
Molecular weight 453.01
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Brc1ccc(cc1)C(NC(P(=O)(O)O)c1cccc2c1[nH]c(=O)c(=O)[nH]2)C
Isomeric SMILES Brc1ccc(cc1)[C@@H](N[C@@H](P(=O)(O)O)c1cccc2c1[nH]c(=O)c(=O)[nH]2)C
InChI InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17-/m0/s1
InChI Key XXZGNAZRWCBSBK-XYZCENFISA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(S)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]phosphonic acid
Synonyms Click here for help
PEAQX
Database Links Click here for help
CAS Registry No. 459836-30-7 (source: Scifinder)
GtoPdb PubChem SID 178101093
PubChem CID 73755088
Search Google for chemical match using the InChIKey XXZGNAZRWCBSBK-XYZCENFISA-N
Search Google for chemicals with the same backbone XXZGNAZRWCBSBK
Search UniChem for chemical match using the InChIKey XXZGNAZRWCBSBK-XYZCENFISA-N
Search UniChem for chemicals with the same backbone XXZGNAZRWCBSBK
Wikipedia PEAQX