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
• #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
  TTD ID: D0A4FU

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]

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

References

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