Details of the Drug

General Information of Drug (ID: DMUOZEJ)

Drug Name
Z223457004
Synonyms
SCHEMBL18352896; BDBM113297; ZINC12619614; AKOS033814184; MCULE-3787435099; US9695194, 14; Z223457004; 5-(2-methanesulfonylphenyl)-6,11,14-trioxa-4-azatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),4,9-tetraen-7-one; 1000928-10-8
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 359.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H13NO6S
IUPAC Name
2-(2-methylsulfonylphenyl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one
Canonical SMILES
CS(=O)(=O)C1=CC=CC=C1C2=NC3=CC4=C(C=C3C(=O)O2)OCCO4
InChI
InChI=1S/C17H13NO6S/c1-25(20,21)15-5-3-2-4-10(15)16-18-12-9-14-13(22-6-7-23-14)8-11(12)17(19)24-16/h2-5,8-9H,6-7H2,1H3
InChIKey
NYGGGQOBPHOCIJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25400536
ChEBI ID
CHEMBL5790489
TTD ID
D00PVE
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Chymotrypsin-C (CLCR) TT3RMNA CTRC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Benzoxazinone derivatives for treatment of skin diseases. US9695194.