Details of the Drug

General Information of Drug (ID: DMLKBNR)

Drug Name
DESMETHYLOLANZAPINE
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) 298.4
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H18N4S
IUPAC Name
2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
Canonical SMILES
CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCNCC4
InChI
InChI=1S/C16H18N4S/c1-11-10-12-15(20-8-6-17-7-9-20)18-13-4-2-3-5-14(13)19-16(12)21-11/h2-5,10,17,19H,6-9H2,1H3
InChIKey
FHPIXVHJEIZKJW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135446209
ChEBI ID
CHEMBL1125
CAS Number
161696-76-0
TTD ID
D05KUM
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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 Kv11.1 (KCNH2) TTQ6VDM KCNH2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Side chain flexibilities in the human ether-a-go-go related gene potassium channel (hERG) together with matched-pair binding studies suggest a new ... J Med Chem. 2009 Jul 23;52(14):4266-76.