Details of the Drug

General Information of Drug (ID: DMN3GTF)

Drug Name

DABCO-C16

Synonyms

TA279; C16-1,4-Diazabicyclo[2.2.2]octane

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

337.6

Logarithm of the Partition Coefficient (xlogp)

7.6

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C22H45N2+
IUPAC Name: 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane
Canonical SMILES: CCCCCCCCCCCCCCCC[N+]12CCN(CC1)CC2
InChI: InChI=1S/C22H45N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-20-16-23(17-21-24)18-22-24/h2-22H2,1H3/q+1
InChIKey: YPKLQHHICPWJRD-UHFFFAOYSA-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 Kv2.1 (KCNB1)	TT5OEKU	KCNB1_HUMAN	Blocker (channel blocker)	[1]
Voltage-gated potassium channel Kv3.4 (KCNC4)	TTODZF1	KCNC4_HUMAN	Blocker (channel blocker)	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	1,4-Diazabicyclo[2.2.2]octane derivatives: a novel class of voltage-gated potassium channel blockers. Mol Pharmacol. 2006 Mar;69(3):718-26.