Details of the Drug

General Information of Drug (ID: DMDEPKM)

Drug Name
CP-471358
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 466.5
Logarithm of the Partition Coefficient (xlogp) 2.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C21H23FN2O7S
IUPAC Name
3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclopentyl]amino]propanoic acid
Canonical SMILES
C1CCC(C1)(C(=O)NO)N(CCC(=O)O)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F
InChI
InChI=1S/C21H23FN2O7S/c22-15-3-5-16(6-4-15)31-17-7-9-18(10-8-17)32(29,30)24(14-11-19(25)26)21(20(27)23-28)12-1-2-13-21/h3-10,28H,1-2,11-14H2,(H,23,27)(H,25,26)
InChIKey
VHHGUBHZBLPTKL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9869142
TTD ID
D0L0CL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase (MMP) TT1GHVO NOUNIPROTAC Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
72 kDa type IV collagenase (MMP2) OT5NIWA2 MMP2_HUMAN Gene/Protein Processing [3]
Collagenase 3 (MMP13) OTY8BZIE MMP13_HUMAN Gene/Protein Processing [3]
Matrix metalloproteinase-9 (MMP9) OTB2QDAV MMP9_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 800011348)
2 A phase I and pharmacologic study of the matrix metalloproteinase inhibitor CP-471,358 in patients with advanced solid tumors. Cancer Chemother Pharmacol. 2005 Feb;55(2):136-42.
3 Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95.