Details of the Drug

General Information of Drug (ID: DM56WD3)

Drug Name

Bertosamil

Synonyms

Bertosamil; 126825-36-3; SCHEMBL379798; CHEMBL2104579; AOIVZQPSIHOHMP-HDICACEKSA-N

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Terminated	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

292.5

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H36N2
IUPAC Name: (1S,5S)-3-(2-methylpropyl)-7-propan-2-ylspiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclohexane]
Canonical SMILES: CC(C)CN1C[C@H]2CN(C[C@H](C1)C23CCCCC3)C(C)C
InChI: InChI=1S/C19H36N2/c1-15(2)10-20-11-17-13-21(16(3)4)14-18(12-20)19(17)8-6-5-7-9-19/h15-18H,5-14H2,1-4H3/t17-,18-/m0/s1
InChIKey: AOIVZQPSIHOHMP-ROUUACIJSA-N

Cross-matching ID

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	Modulator	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Bertosamil blocks HERG potassium channels in their open and inactivated states. Br J Pharmacol. 2002 Sep;137(2):221-8.