Details of the Drug

General Information of Drug (ID: DMVBFJP)

• Drug Name: MK-0668
• Synonyms: MK-0668; UNII-S441P37178; CHEMBL506044; S441P37178; 865110-07-2; SCHEMBL13884454; BDBM50423686; N-(N-((3-Cyanophenyl)sulfonyl)-4(R)-cyclobutylamino-(l)-prolyl)-4-((3',5'-dichloroisonicotinoyl) amino)-(l)-phenylalanine; L-Phenylalanine, (4R)-1-((3-cyanophenyl)sulfonyl)-4-(cyclobutylamino)-L-prolyl-4-(((3,5-dichloro-4-pyridinyl)carbonyl)amino)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 685.6
  Logarithm of the Partition Coefficient (xlogp); 1.2
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C31H30Cl2N6O6S
  IUPAC Name: (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(cyclobutylamino)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
  Canonical SMILES: C1CC(C1)N[C@@H]2C[C@H](N(C2)S(=O)(=O)C3=CC=CC(=C3)C#N)C(=O)N[C@@H](CC4=CC=C(C=C4)NC(=O)C5=C(C=NC=C5Cl)Cl)C(=O)O
  InChI: InChI=1S/C31H30Cl2N6O6S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43)/t22-,26+,27+/m1/s1
  InChIKey: USYYNLPEWBGIMJ-ICTDUYRTSA-N
• Cross-matching ID:
  PubChem CID: 11433918
  CAS Number: 865110-07-2
  DrugBank ID: DB15791
  TTD ID: D09XED

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin beta-1 (ITGB1)	TTBVIQC	ITB1_HUMAN	Inhibitor	[1]
ITGA4 messenger RNA (ITGA4 mRNA)	TTJMF9P	ITA4_HUMAN	Inhibitor	[1]

References

• [1] Discovery of N-{N-[(3-cyanobenzene) sulfonyl]-4(R)-(3,3-difluoropiperidin-1-yl)-(l)-prolyl}-4-[(3',5'-dichloro-isonicotinoyl) amino]-(l)-phenylalan... Bioorg Med Chem Lett. 2009 Oct 1;19(19):5803-6.