Details of the Drug

General Information of Drug (ID: DMSFXEO)

Drug Name
(2R,5R)-delta-methyl-alpha-acetylenic putrescine
Synonyms
6-Heptyne-2,5-diamine; Methylacetylenic putrescine; Methyl-acetylenicputrescine; Mdl 72175; 8-Methyl-8-acetylenic putrescine; delta-Methyl-alpha acetylene putrescine; Hept-6-yne-2,5-diamine; MDL-72175; AC1L3U4J; 81645-70-7; SCHEMBL4808395; CTK5F9486; AC1Q2832; AKOS006338563; 1-Ethynyl-4-methyl-1,4-butanediamine
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) 126.2
Logarithm of the Partition Coefficient (xlogp) -0.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C7H14N2
IUPAC Name
hept-6-yne-2,5-diamine
Canonical SMILES
CC(CCC(C#C)N)N
InChI
InChI=1S/C7H14N2/c1-3-7(9)5-4-6(2)8/h1,6-7H,4-5,8-9H2,2H3
InChIKey
QIADQCOYEFCREQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122175
CAS Number
81645-70-7
TTD ID
D02XYV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ornithine decarboxylase (ODC1) TTUMGNO DCOR_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
Ornithine decarboxylase (ODC1) DTT ODC1 5.20E-35 1.58 2.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Plasmodium falciparum and Plasmodium berghei: effects of ornithine decarboxylase inhibitors on erythrocytic schizogony. Exp Parasitol. 1987 Oct;64(2):237-43.