Details of the Drug

General Information of Drug (ID: DMVCP6X)

Drug Name
Docosapentaenoic acid
Synonyms
Docosa-4,7,10,13,16-pentaenoic acid; 2313-14-6; 25182-74-5; 4-7-10-13-16 Docsapentaenoic acid; CTK1A5509; CTK1A4905; AVKOENOBFIYBSA-UHFFFAOYSA-N; 4,7,10,13,16-Docosapentaenoicacid; 4,7,10,13,16-Docosapentaenoicacid, (4Z,7Z,10Z,13Z,16Z)-; CH3(CH2)4-CH=CHCH2CH=CHCH2CH=CHCH2CH=CHCH2CH=CH(CH2)2COOH
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) 330.5
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H34O2
IUPAC Name
(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
Canonical SMILES
CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O
InChI
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKey
YUFFSWGQGVEMMI-JLNKQSITSA-N
Cross-matching ID
PubChem CID
5497182
ChEBI ID
CHEMBL496634
CAS Number
24880-45-3
TTD ID
D0Y8XJ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Interference by naturally occurring fatty acids in a noncellular enzyme-based aromatase bioassay. J Nat Prod. 2006 Apr;69(4):700-3.