Details of the Drug

General Information of Drug (ID: DM6HM5S)

Drug Name

N1-(2-aminoethyl)ethane-1,2-diamine

Synonyms

DIETHYLENETRIAMINE; 111-40-0; Bis(2-aminoethyl)amine; 2,2'-Diaminodiethylamine; Diethylene triamine; Barsamide 115; Epicure T; Ancamine DETA; 1,4,7-Triazaheptane; 2,2'-Iminodiethylamine; N,N-Bis(2-aminoethyl)amine; Aminoethylethandiamine; 3-Azapentane-1,5-diamine; 1,2-Ethanediamine, N-(2-aminoethyl)-; Imino-bis-ethylamine; ChS-P 1; N-(2-Aminoethyl)-1,2-ethanediamine; N-(2-aminoethyl)ethane-1,2-diamine; 1,5-Diamino-3-azapentane; 2,2'-Iminobis(ethanamine); Bis(beta-aminoethyl)amine; 2-(2-Aminoethylamino)ethylamine; Epon 3223

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

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

103.17

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C4H13N3
IUPAC Name: N'-(2-aminoethyl)ethane-1,2-diamine
Canonical SMILES: C(CNCCN)N
InChI: InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
InChIKey: RPNUMPOLZDHAAY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 8111
ChEBI ID: CHEBI:30629
CAS Number: 111-40-0
TTD ID: D09WVV
INTEDE ID: DR2029

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase VI (CA-VI)	TTCFSPE	CAH6_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_HUMAN	Inhibitor	[1]
Carbonic anhydrase XIV (CA-XIV)	TTEYTKG	CAH14_HUMAN	Inhibitor	[1]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Putrescine acetyltransferase (SSAT1)_{Main DME}	DEMWO83	SAT1_HUMAN	Substrate	[2]

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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	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase XIV (CA-XIV)	DTT	CA14	5.79E-07	-0.09	-0.16
Carbonic anhydrase VI (CA-VI)	DTT	CA6	3.64E-10	-0.17	-0.37
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09
Putrescine acetyltransferase (SSAT1)	DME	SAT1	1.55E-45	6.17E-01	1.19E+00

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Polyamines inhibit carbonic anhydrases by anchoring to the zinc-coordinated water molecule. J Med Chem. 2010 Aug 12;53(15):5511-22.
2	Mechanistic and structural analysis of human spermidine/spermine N1-acetyltransferase. Biochemistry. 2007 Jun 19;46(24):7187-95.
3	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.