AMI-1   Click here for help

GtoPdb Ligand ID: 7028

Synonyms: AMI 1 | AMI1
Compound class: Synthetic organic
Comment: We show the structure of J Acid urea as the parent molecule of AMI-1; AMI-1 is the sodium salt of this compound (see PubChem CID 16760626)
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 6
Rotatable bonds 6
Topological polar surface area 207.09
Molecular weight 504.03
XLogP 1.39
No. Lipinski's rules broken 1
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Canonical SMILES O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
Isomeric SMILES O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O
InChI InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-hydroxy-7-{[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoyl]amino}naphthalene-2-sulfonic acid
Synonyms Click here for help
AMI 1 | AMI1
Database Links Click here for help
CAS Registry No. 134-47-4
ChEMBL Ligand CHEMBL221047
GtoPdb PubChem SID 178103607
PubChem CID 67254
Search Google for chemical match using the InChIKey PCGISRHGYLRXSR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PCGISRHGYLRXSR
UniChem Compound Search for chemical match using the InChIKey PCGISRHGYLRXSR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PCGISRHGYLRXSR-UHFFFAOYSA-N