Details of the Drug

General Information of Drug (ID: DM5UM8I)

Drug Name
EEA
Synonyms
N-{3-[3-(3'-Chlorobiphenyl-4-Yl)isoxazol-5-Yl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide; SCHEMBL14122533; CHEMBL1232487; BDBM120155; US8691753, 3; N-{3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine; EEA
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 585
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C28H29ClN4O8
IUPAC Name
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
Canonical SMILES
C1=CC(=CC(=C1)Cl)C2=CC=C(C=C2)C3=NOC(=C3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChI
InChI=1S/C28H29ClN4O8/c29-19-3-1-2-18(14-19)16-4-6-17(7-5-16)23-15-20(41-33-23)8-11-24(34)31-22(10-13-26(37)38)28(40)32-21(27(30)39)9-12-25(35)36/h1-7,14-15,21-22H,8-13H2,(H2,30,39)(H,31,34)(H,32,40)(H,35,36)(H,37,38)/t21-,22-/m0/s1
InChIKey
KOVQMCGGWATESY-VXKWHMMOSA-N
Cross-matching ID
PubChem CID
46861564
ChEBI ID
CHEMBL1232487
TTD ID
D09GMS
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-10 (MMP-10) TTXLEG7 MMP10_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Pseudodipeptides as MMP inhibitors. US8691753.