Details of the Drug

General Information of Drug (ID: DMZ46GI)

Drug Name
AM-2S
Synonyms AM-2S; CHEMBL470194; SCHEMBL13208678; BDBM50278743
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): 0 Molecular Weight (mw) 351.4
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H17NO3S
IUPAC Name
3-hydroxy-6-methyl-N-[(4-phenylphenyl)methyl]-4-sulfanylidenepyran-2-carboxamide
Canonical SMILES
CC1=CC(=S)C(=C(O1)C(=O)NCC2=CC=C(C=C2)C3=CC=CC=C3)O
InChI
InChI=1S/C20H17NO3S/c1-13-11-17(25)18(22)19(24-13)20(23)21-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,22H,12H2,1H3,(H,21,23)
InChIKey
ZOMMNLRHGAAUNM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54726664
ChEBI ID
CHEMBL470194
TTD ID
D0J5EZ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis of hydroxypyrone- and hydroxythiopyrone-based matrix metalloproteinase inhibitors: developing a structure-activity relationship. Bioorg Med Chem Lett. 2009 Apr 1;19(7):1970-6.