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
CHEBI:18127
CAS Number
462-94-2
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 Interaction Atlas (MIA) 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 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
Molecular Expression Atlas (MEA) 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.