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
UNII
BK459F050X
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.