Details of the Drug

General Information of Drug (ID: DMER2WS)

Drug Name
BML3-C01
Synonyms
Adrenic acid; TWSWSIQAPQLDBP-DOFZRALJSA-N; (7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoic acid; 28874-58-0; 7,10,13,16-Docosatetraenoate; 7,10,13,16-Docosatetraenoic acid; 7,10,13,16-Docosatetraenoic acid, (all-Z)-; 7,10,13,16-docosatetraenoic acid, (7Z,10Z,13Z,16Z)-; 7Z,10Z,13Z,16Z-Docosatetraenoic acid; AC1NUZMR; Cis-7,10,13,16-docosatetraenoic acid; BSPBio_001499; CHEBI:53487; CHEMBL1491103; HMS1791K21; HMS1989K21; SCHEMBL19452; all-cis-7,10,13,16-Docosatetraenoic acid; all-cis-docosa-7,10,13,16-tetraenoic acid; cis-7,10,13,16-Docosatetraenoic acid
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 332.5
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H36O2
IUPAC Name
(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid
Canonical SMILES
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O
InChI
TWSWSIQAPQLDBP-DOFZRALJSA-N
InChIKey
1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-
Cross-matching ID
PubChem CID
5497181
ChEBI ID
CHEBI:53487
CAS Number
28874-58-0
INTEDE ID
DR1993

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Prostaglandin G/H synthase 2 (COX-2) DE492CE PGH2_HUMAN Substrate [1]
Prostaglandin G/H synthase 1 (COX-1) DE073H6 PGH1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Divergent cyclooxygenase responses to fatty acid structure and peroxide level in fish and mammalian prostaglandin H synthases. FASEB J. 2006 Jun;20(8):1097-108.