Details of the Drug

General Information of Drug (ID: DMY2AEF)

Drug Name
PAI-1
Synonyms
PA Autoinducer; Pseudomonas aeruginosa autoinducer; N-(3-Oxododecanoyl)homoserine lactone; 3-Oxo-N-(tetrahydro-2-oxo-3-furanyl)dodecanamide; 152833-54-0; CHEBI:29639; 3-oxo-N-(2-oxotetrahydrofuran-3-yl)dodecanamide; N-(3-ketododecanoyl)homoserine lactone; 3-oxo-C12-AHL; 3-oxo-N-(2-oxooxolan-3-yl)dodecanamide; AC1L2SRN; CHEMBL482476; SCHEMBL10076544; BCP19350; AN-30880; RT-014202; 3-(3-Oxododecanoylamino)tetrahydrofuran-2-one; C11840; Dodecanamide, 3-oxo-N-(tetrahydro-2-oxo-3-furanyl)-
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 297.39
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H27NO4
IUPAC Name
3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide
Canonical SMILES
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O
InChI
InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKey
PHSRRHGYXQCRPU-AWEZNQCLSA-N
Cross-matching ID
PubChem CID
3246941
ChEBI ID
CHEBI:44534
CAS Number
168982-69-2
DrugBank ID
DB08324
TTD ID
D03ZJE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Urokinase-type plasminogen activator (PLAU) TTGY7WI UROK_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
P2Y purinoceptor 2 (P2RY2) OT47XN46 P2RY2_HUMAN Gene/Protein Processing [2]
P2Y purinoceptor 4 (P2RY4) OTCYCROR P2RY4_HUMAN Gene/Protein Processing [2]
Serum paraoxonase/arylesterase 2 (PON2) OT55NCTD PON2_HUMAN Drug Response [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Urokinase-type plasminogen activator (PLAU) DTT PLAU 5.32E-70 1.07 1.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Urokinase-type plasminogen activator and its inhibitor PAI-1: predictors of poor response to tamoxifen therapy in recurrent breast cancer. J Natl Cancer Inst. 1995 May 17;87(10):751-6.
2 Pseudomonas aeruginosa quorum-sensing signal molecule N-(3-oxododecanoyl)-L-homoserine lactone inhibits expression of P2Y receptors in cystic fibrosis tracheal gland cells. Infect Immun. 1999 Oct;67(10):5076-82. doi: 10.1128/IAI.67.10.5076-5082.1999.
3 Paraoxonase 2 serves a proapopotic function in mouse and human cells in response to the Pseudomonas aeruginosa quorum-sensing molecule N-(3-Oxododecanoyl)-homoserine lactone. J Biol Chem. 2015 Mar 13;290(11):7247-58. doi: 10.1074/jbc.M114.620039. Epub 2015 Jan 27.