Details of the Drug

General Information of Drug (ID: DMR9IE5)

Drug Name
EEC
Synonyms
N-[3-(3-Phenylisoxazol-5-Yl)propanoyl]-L-Alpha-Glutamyl-L-Alpha-Glutamyl-Amide; SCHEMBL14122610; CHEMBL1232489; BDBM120166; US8691753, 14; N-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamine; EEC
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 474.5
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C22H26N4O8
IUPAC Name
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
Canonical SMILES
C1=CC=C(C=C1)C2=NOC(=C2)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N
InChI
InChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1
InChIKey
LIIRZRQVACDFBI-HOTGVXAUSA-N
Cross-matching ID
PubChem CID
46861565
ChEBI ID
CHEMBL1232489
TTD ID
D0MK8L
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.