Details of the Drug

General Information of Drug (ID: DMMX1ZE)

Drug Name
Cyano(dimethyl)methyl isoxazoles and [1,3,4]-thiadiazoles derivative 1
Synonyms PMID27215781-Compound-14
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 348.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H28N4O3
IUPAC Name
N-[3-(2-cyanopropan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-[methyl(oxan-4-ylmethyl)amino]propanamide
Canonical SMILES
CC(C)(C#N)C1=NOC(=C1)NC(=O)C(C)(C)N(C)CC2CCOCC2
InChI
InChI=1S/C18H28N4O3/c1-17(2,12-19)14-10-15(25-21-14)20-16(23)18(3,4)22(5)11-13-6-8-24-9-7-13/h10,13H,6-9,11H2,1-5H3,(H,20,23)
InChIKey
OLLDWVBPHQUDHP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
86297384
ChEBI ID
CHEMBL5874973
TTD ID
D0LN9D
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_HUMAN Agonist [1]
Cannabinoid receptor 2 (CB2) TTMSFAW CNR2_HUMAN Agonist [1]
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Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cannabinoid receptor 2 (CB2) agonists and antagonists: a patent update.Expert Opin Ther Pat. 2016 Jul;26(7):843-56.