Details of the Drug

General Information of Drug (ID: DMCBQTF)

Drug Name
S-3304
Synonyms BPHA; BPHA, Shionogi; MMP inhibitors, Shionogi; Matrix metalloproteinase inhibitor, Shionogi
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 464.6
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H20N2O4S2
IUPAC Name
(2R)-3-(1H-indol-3-yl)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
Canonical SMILES
CC1=CC=C(C=C1)C#CC2=CC=C(S2)S(=O)(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)O
InChI
InChI=1S/C24H20N2O4S2/c1-16-6-8-17(9-7-16)10-11-19-12-13-23(31-19)32(29,30)26-22(24(27)28)14-18-15-25-21-5-3-2-4-20(18)21/h2-9,12-13,15,22,25-26H,14H2,1H3,(H,27,28)/t22-/m1/s1
InChIKey
YWCLDDLVLSQGSZ-JOCHJYFZSA-N
Cross-matching ID
PubChem CID
10718956
CAS Number
203640-27-1
DrugBank ID
DB12149
TTD ID
D0N4IV

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00078390) Study of S-3304 in Patients With Locally Advanced Non-Small Cell Lung Cancer. U.S. National Institutes of Health.
2 Safety, tolerability and pharmacokinetics of oral S-3304, a novel matrix metalloproteinase inhibitor, in single and multiple dose escalation studies in healthy volunteers. Int J Clin Pharmacol Ther. 2005 Jun;43(6):282-93.