Details of the Drug

General Information of Drug (ID: DMJ6U4H)

Drug Name
N-(Ethylphosphoryl)-L-isoleucyl-L-Trp-NHCH3
Synonyms CHEMBL1160624
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 437.4
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H30N4O5P-
IUPAC Name
ethoxy-[[(2S,3S)-1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]phosphinate
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC)NP(=O)([O-])OCC
InChI
InChI=1S/C20H31N4O5P/c1-5-13(3)18(24-30(27,28)29-6-2)20(26)23-17(19(25)21-4)11-14-12-22-16-10-8-7-9-15(14)16/h7-10,12-13,17-18,22H,5-6,11H2,1-4H3,(H,21,25)(H,23,26)(H2,24,27,28)/p-1/t13-,17?,18-/m0/s1
InChIKey
IHAZHCJWGLQJQS-VCMPKCBFSA-M
Cross-matching ID
PubChem CID
44324667
TTD ID
D0L7AY
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-1 (MMP-1) TTMX39J MMP1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Phosphoramidate peptide inhibitors of human skin fibroblast collagenase. J Med Chem. 1990 Jan;33(1):263-73.