Details of the Drug

General Information of Drug (ID: DMC9Z45)

• Drug Name: 4-(4-Isopropyl-morpholin-2-yl)-benzene-1,2-diol
• Synonyms: CHEMBL268881; NSC622468; 4-(4-Isopropyl-2-morpholinyl)-1,2-benzenediol hydrochloride; AC1L7GLH; AC1Q7ACF; 4-(4-Isopropyl-morpholin-2-yl)-benzene-1,2-diol; BDBM50000499; AKOS022660109; NCI60_006589; 4-(4-isopropylmorpholin-2-yl)benzene-1,2-diol; 4-(4-propan-2-ylmorpholin-2-yl)benzene-1,2-diol; 1,2-benzenediol, 4-[4-(1-methylethyl)-2-morpholinyl]-

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); 237.29
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C13H19NO3
  IUPAC Name: 4-(4-propan-2-ylmorpholin-2-yl)benzene-1,2-diol
  Canonical SMILES: CC(C)N1CCOC(C1)C2=CC(=C(C=C2)O)O
  InChI: InChI=1S/C13H19NO3/c1-9(2)14-5-6-17-13(8-14)10-3-4-11(15)12(16)7-10/h3-4,7,9,13,15-16H,5-6,8H2,1-2H3
  InChIKey: SUYJAACXNVNFGP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 360400
  TTD ID: D06QKD

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1B (ADRA1B)	TTBRKXS	ADA1B_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_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 alpha-1A (ADRA1A)	DTT	ADRA1A	9.43E-01	-0.03	-0.25

References

• [1] Conformational effects on the activity of drugs. 13. A revision of previously proposed models for the activation of alpha- and beta-adrenergic rece... J Med Chem. 1992 Mar 20;35(6):1009-18.