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
  TTD ID: D0E5GY

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.