Details of the Drug

General Information of Drug (ID: DM3K25J)

Drug Name
Benzoheterocyclic compound 1
Synonyms PMID28594589-Compound-TABLE3c5
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 550.9
Topological Polar Surface Area (xlogp) 3.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C19H18BrClFN3O4S2
IUPAC Name
N-[5-(4-bromo-2-chloroanilino)-4-fluoro-1,3-benzothiazol-6-yl]-1-(2,3-dihydroxypropyl)cyclopropane-1-sulfonamide
Canonical SMILES
C1CC1(CC(CO)O)S(=O)(=O)NC2=CC3=C(C(=C2NC4=C(C=C(C=C4)Br)Cl)F)N=CS3
InChI
InChI=1S/C19H18BrClFN3O4S2/c20-10-1-2-13(12(21)5-10)24-17-14(6-15-18(16(17)22)23-9-30-15)25-31(28,29)19(3-4-19)7-11(27)8-26/h1-2,5-6,9,11,24-27H,3-4,7-8H2
InChIKey
AITYBOUARXLEQK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71668126
TTD ID
D0A8KL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ERK activator kinase (MEK) TTZCRP3 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 MEK inhibitors in oncology: a patent review (2015-Present).Expert Opin Ther Pat. 2017 Aug;27(8):887-906.
2 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
3 Current Development Status of MEK Inhibitors. Molecules. 2017 Sep 26;22(10):1551.
4 Clinical pipeline report, company report or official report of Roche.
5 Clinical pipeline report, company report or official report of Genentech (2011).
6 Clinical pipeline report, company report or official report of Boehringer Ingelheim.