Details of the Drug

General Information of Drug (ID: DMSHF0K)

Drug Name
Hexane-1,6-diamine
Synonyms
1,6-Hexanediamine; 1,6-Diaminohexane; Hexamethylenediamine; 124-09-4; HEXANE-1,6-DIAMINE; HMDA; 1,6-Hexylenediamine; 1,6-Hexamethylenediamine; 1,6-Diamino-n-hexane; HEXAMETHYLENE DIAMINE; Hexylenediamine; 1,6-Hexanediamine (solution); Hexane, 1,6-diamino-; UNII-ZRA5J5B2QW; NCI-C61405; NSC 9257; H2N(CH2)6NH2; CCRIS 6224; HSDB 189; EINECS 204-679-6; HEX-NH2; UN2280; UN1783; ZRA5J5B2QW; Hexamethylenediamine solution; BRN 1098307; AI3-37283; CHEMBL303004; CHEBI:39618; NAQMVNRVTILPCV-UHFFFAOYSA-N; MFCD00008243; DSSTox_CID_4922
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) 116.2
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C6H16N2
IUPAC Name
hexane-1,6-diamine
Canonical SMILES
C(CCCN)CCN
InChI
InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
InChIKey
NAQMVNRVTILPCV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16402
ChEBI ID
CHEBI:39618
CAS Number
124-09-4
DrugBank ID
DB03260
TTD ID
D09JPC

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 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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Adhesion G protein-coupled receptor L3 (ADGRL3) OT81Q8LY AGRL3_HUMAN Regulation of Drug Effects [2]
Scavenger receptor class A member 5 (SCARA5) OTOVA96E SCAR5_HUMAN Regulation of Drug Effects [2]
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 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.
2 DNA methylation modifies urine biomarker levels in 1,6-hexamethylene diisocyanate exposed workers: a pilot study. Toxicol Lett. 2014 Dec 1;231(2):217-26. doi: 10.1016/j.toxlet.2014.10.024. Epub 2014 Oct 22.