Details of the Drug

General Information of Drug (ID: DMKWRFA)

Drug Name
(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID
Synonyms (2e)-3-(2-Oct-1-Yn-1-Ylphenyl)acrylic Acid; 1lox; SCHEMBL4947304; SCHEMBL4947296; DB08492; (2E)-3-(2-oct-1-yn-1-ylphenyl)prop-2-enoic acid; (2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid
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): 1 Molecular Weight (mw) 256.339
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C17H20O2
IUPAC Name
(E)-3-(2-oct-1-ynylphenyl)prop-2-enoic acid
Canonical SMILES
CCCCCCC#CC1=CC=CC=C1/C=C/C(=O)O
InChI
InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+
InChIKey
KRDSGPLHVQJFLM-BUHFOSPRSA-N
Cross-matching ID
PubChem CID
10308106
DrugBank ID
DB08492
TTD ID
D0ES6Z

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 15-lipoxygenase (15-LOX) TTN9T81 LOX15_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.