Details of the Drug

General Information of Drug (ID: DMLV0PQ)

Drug Name
1-(2-allylphenoxy)-3-morpholinopropan-2-ol
Synonyms
CHEMBL1083667; 1-morpholin-4-yl-3-(2-prop-2-enylphenoxy)propan-2-ol; BAS 00134198; AC1MCHI5; 1-(2-allylphenoxy)-3-morpholinopropan-2-ol; Oprea1_670642; Oprea1_634560; MLS001143833; MolPort-001-916-053; HMS2803P24; STK843731; BDBM50318978; AKOS016050431; AKOS000525780; MCULE-7265762065; SMR000473272; ST50000343; EN300-241692; 1-(2-allylphenoxy)-3-morpholin-4-ylpropan-2-ol; 1-(2-Allyl-phenoxy)-3-morpholin-4-yl-propan-2-ol
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): 0 Molecular Weight (mw) 277.36
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H23NO3
IUPAC Name
1-morpholin-4-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
Canonical SMILES
C=CCC1=CC=CC=C1OCC(CN2CCOCC2)O
InChI
InChI=1S/C16H23NO3/c1-2-5-14-6-3-4-7-16(14)20-13-15(18)12-17-8-10-19-11-9-17/h2-4,6-7,15,18H,1,5,8-13H2
InChIKey
BKDPODVOOWQEGE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2769774
ChEBI ID
CHEMBL1083667
TTD ID
D0A4FU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-1 (ADRB1) TTR6W5O ADRB1_HUMAN Inhibitor [1]
Adrenergic receptor beta-2 (ADRB2) TT2CJVK ADRB2_HUMAN Inhibitor [1]
Adrenergic receptor beta-3 (ADRB3) TTMXGCW ADRB3_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-3 (ADRB3) DTT ADRB3 7.81E-01 0.02 0.16
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A vHTS approach for the identification of beta-adrenoceptor ligands. Bioorg Med Chem Lett. 2010 Jun 1;20(11):3399-404.