Details of the Drug

General Information of Drug (ID: DMVGDSM)

Drug Name
3S,4R-293B
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 324.4
Logarithm of the Partition Coefficient (xlogp) 0.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C15H20N2O4S
IUPAC Name
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
Canonical SMILES
CCS(=O)(=O)N(C)[C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O
InChI
InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m1/s1
InChIKey
HVSJHHXUORMCGK-KGLIPLIRSA-N
Cross-matching ID
PubChem CID
6604863
ChEBI ID
CHEMBL44297
CAS Number
163163-25-5
TTD ID
D08HPL
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv7.1 (KCNQ1) TT846HF KCNQ1_HUMAN Blocker (channel blocker) [1]
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References

1 A kinetic study on the stereospecific inhibition of KCNQ1 and I(Ks) by the chromanol 293B. Br J Pharmacol. 2001 Dec;134(8):1647-54.