Details of the Drug

General Information of Drug (ID: DMLJ2HE)

Drug Name
Undecylenic acid derivative 1
Synonyms PMID25399719-Compound-61
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 184.27
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C11H20O2
IUPAC Name
undec-10-enoic acid
Canonical SMILES
C=CCCCCCCCCC(=O)O
InChI
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
InChIKey
FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5634
ChEBI ID
CHEBI:35045
CAS Number
112-38-9
TTD ID
D08VAT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calpain-1 (CAPN1) TT1WBIJ CAN1_HUMAN Not Available [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cofilin-1 (CFL1) OTT6D5MH COF1_HUMAN Gene/Protein Processing [2]
Cyclic AMP-dependent transcription factor ATF-3 (ATF3) OTC1UOHP ATF3_HUMAN Gene/Protein Processing [3]
Glutamate--cysteine ligase regulatory subunit (GCLM) OT6CP234 GSH0_HUMAN Gene/Protein Processing [3]
Heat shock protein beta-1 (HSPB1) OTHFZ8ED HSPB1_HUMAN Gene/Protein Processing [2]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Gene/Protein Processing [3]
Superoxide dismutase (SOD1) OT39TA1L SODC_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 An updated patent review of calpain inhibitors (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):17-31.
2 Identification of potential biomarkers for predicting acute dermal irritation by proteomic analysis. J Appl Toxicol. 2011 Nov;31(8):762-72.
3 An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Toxicol In Vitro. 2017 Apr;40:11-25. doi: 10.1016/j.tiv.2016.12.005. Epub 2016 Dec 10.