Details of the Drug

General Information of Drug (ID: DMVPZG9)

• Drug Name: Pentane-1,5-diamine
• Synonyms: Pentane-1,5-diamine; 1,5-Diaminopentane; cadaverine; 462-94-2; 1,5-pentanediamine; pentamethylenediamine; Cadaverin; Animal coniine; 1,5-Pentamethylenediamine; UNII-L90BEN6OLL; AI3-26937; BRN 1697256; EINECS 207-329-0; L90BEN6OLL; CHEMBL119296; CHEBI:18127; VHRGRCVQAFMJIZ-UHFFFAOYSA-N; MFCD00008239; 1,5-Diaminopentane, 98%; N2P; Pentamethylenediamine dihydrochloride; HSDB 7866; Cadaverine, 95%; Pentane-1,5-damne; BioDex 1-; 1,5-diamino-pentane; 1,5-Amylene diamine; ACMC-1BNDU; 1,5-Diamino-n-pentane; alpha,omega-Pentanediamine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 102.18
  Logarithm of the Partition Coefficient (xlogp); -0.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C5H14N2
  IUPAC Name: pentane-1,5-diamine
  Canonical SMILES: C(CCN)CCN
  InChI: InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
  InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 273
  ChEBI ID: CHEBI:18127
  CAS Number: 462-94-2
  UNII: L90BEN6OLL
  DrugBank ID: DB03854
  TTD ID: D02QGI

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 I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IV (CA-IV)	TTZHA0O	CAH4_HUMAN	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]

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 IV (CA-IV)	DTT	CA4	1.58E-77	-2.02	-1.77
Carbonic anhydrase XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
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 II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

References

• [1] Polyamines inhibit carbonic anhydrases by anchoring to the zinc-coordinated water molecule. J Med Chem. 2010 Aug 12;53(15):5511-22.