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]

• Drug Type: Small molecular drug
• #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: CHEMBL30629
  CAS Number: 111-40-0
  TTD ID: D09WVV
  INTEDE ID: DR2029
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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]

Drug-Metabolizing Enzyme (DME)

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

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

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.