General Information of Drug (ID: DMBULX4)

Drug Name
Ethylene diamine
Synonyms
ethylenediamine; Ethane-1,2-diamine; 1,2-Ethanediamine; 107-15-3; 1,2-Diaminoethane; Ethylene diamine; Ethylendiamine; Dimethylenediamine; edamine; 1,2-Ethylenediamine; Aethaldiamin; Ethyleendiamine; Aethylenediamin; Ethylene-diamine; beta-Aminoethylamine; 1,2-Diaminoaethan; Amerstat 274; Algicode 106L; 1,2-Diamino-ethano; 1,2-Diamino-ethaan; Aethaldiamin [German]; Caswell No. 437; Ethylenediamine [JAN]; Ethyleendiamine [Dutch]; 1,2-Ethanediamine, homopolymer; Aethylenediamin [German]; Ethylene-diamine [French]; NCI-C60402
Indication
Disease Entry ICD 11 Status REF
Tuberculosis 1B10-1B1Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 60.1
Logarithm of the Partition Coefficient (xlogp) -2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 2.1 h [2]
Bioavailability
The bioavailability of drug is 100% [2]
Elimination
Renal excretion of the unchanged substance amounts to only about 18% after intravenous and 3% after oral administration [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 0.55 hours [3]
Vd
The volume of distribution (Vd) of drug is 0.133 L/kg [3]
Chemical Identifiers
Formula
C2H8N2
IUPAC Name
ethane-1,2-diamine
Canonical SMILES
C(CN)N
InChI
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
InChIKey
PIICEJLVQHRZGT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3301
ChEBI ID
CHEBI:30347
CAS Number
107-15-3
TTD ID
D0WT6A
INTEDE ID
DR2030

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Dihydropteroate synthetase (Bact folP) TT4ILYC DHPS_ECOLI Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Putrescine acetyltransferase (SSAT1)
Main DME
DEMWO83 SAT1_HUMAN Substrate [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclic AMP-dependent transcription factor ATF-3 (ATF3) OTC1UOHP ATF3_HUMAN Gene/Protein Processing [5]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [6]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Novel agents in the management of Mycobacterium tuberculosis disease. Curr Med Chem. 2007;14(18):2000-8.
2 Gao W, Jusko WJ: Target-mediated pharmacokinetic and pharmacodynamic model of exendin-4 in rats, monkeys, and humans. Drug Metab Dispos. 2012 May;40(5):990-7. doi: 10.1124/dmd.111.042291. Epub 2012 Feb 15.
3 Ethylenediamine, profile of a sensitizing excipient. Pharm Weekbl Sci. 1985 Aug 23;7(4):134-40.
4 Mechanistic and structural analysis of human spermidine/spermine N1-acetyltransferase. Biochemistry. 2007 Jun 19;46(24):7187-95.
5 An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Toxicol In Vitro. 2017 Apr;40:11-25. doi: 10.1016/j.tiv.2016.12.005. Epub 2016 Dec 10.
6 An in vitro test to screen skin sensitizers using a stable THP-1-derived IL-8 reporter cell line, THP-G8. Toxicol Sci. 2011 Dec;124(2):359-69. doi: 10.1093/toxsci/kfr237. Epub 2011 Sep 13.