Details of the Drug

General Information of Drug (ID: DM8B9YT)

Drug Name
Ro-31-4724
Synonyms
Ro-31-4724; CHEMBL92608; [[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER; RO4; 112105-54-1; Ro 314724; ro 31-4724; AC1NUPD6; ZINC3801503; ro-314724; BDBM50146631; DB08482; RO314724; (R)-N-(N-(2-(2-(Hydroxyamino)-2-oxoethyl)-4-methyl-1-oxopentyl)-L-leucyl)-L-alanine ethyl ester; ethyl N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-alaninate; ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate
Indication
Disease Entry ICD 11 Status REF
Arthritis FA20 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 401.5
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H35N3O6
IUPAC Name
ethyl (2S)-2-[[(2S)-2-[[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoate
Canonical SMILES
CCOC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)CC(=O)NO
InChI
InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
InChIKey
XKRONJXEXGFBRZ-ZNMIVQPWSA-N
Cross-matching ID
PubChem CID
5487313
ChEBI ID
CHEMBL92608
CAS Number
112105-54-1
DrugBank ID
DB08482
TTD ID
D0EF7V
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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Effects of the hydroxamic acid derivate Ro 31-4724 on the metabolism and morphology of interleukin-1-treated cartilage explants. Pharmacology. 1997 Aug;55(2):95-108.
2 Receptor flexibility in the in silico screening of reagents in the S1' pocket of human collagenase. J Med Chem. 2004 May 20;47(11):2761-7.