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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21178
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H20N2O6

Additional synonyms for CHEMBL21178 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(NCCNC(C(=O)O)c1ccccc1O)c2ccccc2O
Standard InChI InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10 ...
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Structural Alerts

There are 4 structural alerts for CHEMBL21178. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
360.4 360.1321 -4.11 9 139.12 ZWITTERION

HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 6 1 8 6 1

ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.27 8.65 3.88 .37 2 26 0.25

Compound Cross References

Wikipedia EDDHA

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21178

ACToR 1170-02-1 6021-71-2
eMolecules 36092161
IBM Patent System D55D0DBACCF0EFB61080AB0FCCB8F4BA
IBM Patents US20040166165 EP1974950A1 US20100311998 US7314857 US20050261318 US20090087889 US6245717 US6576793 US6165245 US6479498 US5466680 US20060169014 US4478816 US20070134729 US20070135322 US6024790 WO2009158501A1 US20100068299 US6336772 US4141714 EP0175617B1 EP0433394B1 US20100316577 EP1592301A2 US20040167037 EP1342413B1 WO2000049870A1 WO2009082206A1 US20030225126 US6689392 US20040156916 US7820359 US6593497 US20070261453 US20030143497 US6065245 US20030073127 US7806969 US6881706 WO1990002202A1 US20100291230 US20070036699 WO2001095720A1 US20060217341 US20030108462 US20040235870 EP1920062A1 US5783081 US20080011321 US20030060663 WO2002074272A1 US6843618 US6677154 EP1983834A2 EP1342777B1 US20090136581 US20060142158 US7037912 EP2125671A1 EP1827095A2 WO2006071645A2 US7858556 US20070213221 EP1248520A1 EP2251401A2 US6750241 EP1712131A2 US20070213217 WO2005026079A2 US20080014382 US7179794 US5130431 US6916961 US20080032906 WO2002056680A2 WO1998055860A1 EP0088695B1 EP0290047B1 US5091169 WO2002030383A2 US7235516 EP1154687B1 WO2006021893A2 EP0334630B1 US20050043369 WO2009071630A2 US20060068344 US20070202276 EP2029515A1 WO2007071375A1 US20090043125 US20080050361 WO2004113373A1 US7621281 EP0436579B1 EP1399250B1 EP0205748A1 US20090145189 WO2005095305A1 WO2009085574A2
MolPort MolPort-004-285-529
Nikkaji J22.190B
PubChem 14432
PubChem: Drugs of the Future 22395806
PubChem: Thomson Pharma 15076973

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