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
Structure
3D MOL 2D MOL
#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
CHEMBL119296
CAS Number
462-94-2
UNII
L90BEN6OLL
DrugBank ID
DB03854
TTD ID
D02QGI
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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]
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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
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References

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