Details of the Drug

General Information of Drug (ID: DMLH1PK)

Drug Name
XE991
Synonyms LS-190926
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) 376.4
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H20N2O
IUPAC Name
10,10-bis(pyridin-4-ylmethyl)anthracen-9-one
Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5
InChI
InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2
InChIKey
KHJFBUUFMUBONL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
656732
ChEBI ID
CHEMBL342375
CAS Number
122955-42-4
TTD ID
D0P8PH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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) [2]
Voltage-gated potassium channel Kv7.2 (KCNQ2) TTPXI3S KCNQ2_HUMAN Blocker (channel blocker) [3]
Voltage-gated potassium channel Kv7.4 (KCNQ4) TT8HGRW KCNQ4_HUMAN Blocker (channel blocker) [4]
Voltage-gated potassium channel Kv7.5 (KCNQ5) TTWVL5Q KCNQ5_HUMAN Blocker (channel blocker) [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2596).
2 Molecular basis for differential sensitivity of KCNQ and I(Ks) channels to the cognitive enhancer XE991. Mol Pharmacol. 2000 Jun;57(6):1218-23.
3 KCNQ2 and KCNQ3 potassium channel subunits: molecular correlates of the M-channel. Science. 1998 Dec 4;282(5395):1890-3.
4 KCNQ4 channels expressed in mammalian cells: functional characteristics and pharmacology. Am J Physiol Cell Physiol. 2001 Apr;280(4):C859-66.
5 KCNQ5, a novel potassium channel broadly expressed in brain, mediates M-type currents. J Biol Chem. 2000 Aug 4;275(31):24089-95.