Details of the Drug

General Information of Drug (ID: DMHZKMG)

Drug Name

DABCO

Synonyms

1,4-Diazabicyclo[2.2.2]octane; Triethylenediamine; 280-57-9; Dabco; Dabco 33LV; 1,4-Ethylenepiperazine; 1,4-DIAZABICYCLO(2.2.2)OCTANE; Dabco crystal; TEDA; Texacat TD 100; N,N'-endo-Ethylenepiperazine; Dabco S-25; D 33LV; Dabco EG; 1,4-Diazabicyclo-octane; Dabco R-8020; 1,4-Diazobicyclo(2.2.2)octane; Thancat TD 33; Bicyclo(2,2,2)-1,4-diazaoctane; 1,4-diazabicyclooctane; 1,4-diazabicyclo[2,2,2]octane; 1,4-diaza-bicyclo[2.2.2]octane; UNII-X8M57R0JS5; NSC 56362; CCRIS 6692; TED; HSDB 5556; 1,4-Diaza[2.2.2]bicyclooctane; EINECS 205-999-9

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): 0

Molecular Weight (mw)

112.17

Logarithm of the Partition Coefficient (xlogp)

-0.2

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C6H12N2
IUPAC Name: 1,4-diazabicyclo[2.2.2]octane
Canonical SMILES: C1CN2CCN1CC2
InChI: InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
InChIKey: IMNIMPAHZVJRPE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9237
ChEBI ID: CHEBI:151129
CAS Number: 280-57-9
TTD ID: D0Y4AS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Voltage-gated potassium channel Kv3.4 (KCNC4)	TTODZF1	KCNC4_HUMAN	Blocker (channel blocker)	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 2577).
2	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.