Details of the Drug

General Information of Drug (ID: DMA97CS)

Drug Name
(5Z,9Z)-5,9-heptacosadienoic acid
Synonyms (5Z,9Z)-5,9-heptacosadienoic acid; 5Z,9Z-heptacosadienoic acid; CHEMBL463437; 27:2(5Z,9Z); LMFA01020363
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): 2 Molecular Weight (mw) 406.7
Logarithm of the Partition Coefficient (xlogp) 11.2
Rotatable Bond Count (rotbonds) 23
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C27H50O2
IUPAC Name
(5Z,9Z)-heptacosa-5,9-dienoic acid
Canonical SMILES
CCCCCCCCCCCCCCCCC/C=C\\CC/C=C\\CCCC(=O)O
InChI
InChI=1S/C27H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h18-19,22-23H,2-17,20-21,24-26H2,1H3,(H,28,29)/b19-18-,23-22-
InChIKey
QHCUSXRHMXVISV-ZCIBKELESA-N
Cross-matching ID
PubChem CID
44567153
TTD ID
D01QKX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase I (TOP1) TTGTQHC TOP1_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
DNA topoisomerase I (TOP1) DTT TOP1 6.65E-01 0.2 0.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Total synthesis and biological evaluation of (5Z,9Z)-5,9-hexadecadienoic acid, an inhibitor of human topoisomerase I. J Nat Prod. 2002 Nov;65(11):1715-8.