Details of the Drug

General Information of Drug (ID: DML3NEU)

• Drug Name: RO-319790
• Synonyms: Ro-31-9790; CHEMBL16520; Ro 31-9790; (R)-N1-((S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl)-N4-hydroxy-2-isobutylsuccinamide; SCHEMBL4633699; QRXOZHSEEGNRFC-ZYHUDNBSSA-N; ZINC1534591; BDBM50063920; CS-6682; HY-101703

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 315.41
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C15H29N3O4
  IUPAC Name: (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
  Canonical SMILES: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
  InChI: InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12-/m1/s1
  InChIKey: QRXOZHSEEGNRFC-ZYHUDNBSSA-N
• Cross-matching ID:
  PubChem CID: 9904965
  ChEBI ID: CHEMBL16520
  TTD ID: D0E5GY
• 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]
Matrix metalloproteinase-3 (MMP-3)	TTUZ2L5	MMP3_HUMAN	Inhibitor	[2]
Matrix metalloproteinase-9 (MMP-9)	TT6X50U	MMP9_HUMAN	Inhibitor	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002350)
• [2] The asymmetric synthesis and in vitro characterization of succinyl mercaptoalcohol and mercaptoketone inhibitors of matrix metalloproteinases. Bioorg Med Chem Lett. 1998 May 19;8(10):1163-8.