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
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL506044
CAS Number
865110-07-2
UNII
S441P37178
DrugBank ID
DB15791
TTD ID
D09XED
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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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.