Details of the Drug

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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
UNII: 60V9STC53F
DrugBank ID: DB14189
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)

MIA Detail

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.