Details of the Drug

General Information of Drug (ID: DM3ORGM)

Drug Name
NADA
Synonyms N-arachidonyl dopamine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 439.6
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 17
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C28H41NO3
IUPAC Name
(5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide
Canonical SMILES
CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1=CC(=C(C=C1)O)O
InChI
InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-
InChIKey
MVVPIAAVGAWJNQ-DOFZRALJSA-N
Cross-matching ID
PubChem CID
5282105
ChEBI ID
CHEMBL138921
CAS Number
199875-69-9
TTD ID
D07YQG
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Long transient receptor potential channel 8 (TRPM8) TTXDKTO TRPM8_HUMAN Blocker (channel blocker) [2]
Transient receptor potential cation channel V1 (TRPV1) TTMI6F5 TRPV1_HUMAN Blocker (channel blocker) [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Bcl-2-like protein 1 (BCL2L1) OTRC5K9O B2CL1_HUMAN Gene/Protein Processing [4]
Cadherin-1 (CDH1) OTFJMXPM CADH1_HUMAN Gene/Protein Processing [4]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [4]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [4]
Transient receptor potential cation channel subfamily V member 1 (TRPV1) OTHHDR03 TRPV1_HUMAN Gene/Protein Processing [5]
Vimentin OTGZLW4J VIME_HUMAN Gene/Protein Processing [4]
Zinc finger E-box-binding homeobox 1 OTEDXTGD ZEB1_HUMAN Gene/Protein Processing [4]
Zinc finger E-box-binding homeobox 2 OTMYQ3CM ZEB2_HUMAN Gene/Protein Processing [4]
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References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4261).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 500).
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 507).
4 N-arachidonoyl dopamine inhibits epithelial-mesenchymal transition of breast cancer cells through ERK signaling and decreasing the cellular cholesterol. J Biochem Mol Toxicol. 2021 Apr;35(4):e22693. doi: 10.1002/jbt.22693. Epub 2021 Jan 4.
5 N-oleoyldopamine, a novel endogenous capsaicin-like lipid that produces hyperalgesia. J Biol Chem. 2003 Apr 18;278(16):13633-9. doi: 10.1074/jbc.M211231200. Epub 2003 Feb 4.