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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 112105-54-1
DrugBank ID: DB08482
TTD ID: D0EF7V

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.