Details of the Drug

General Information of Drug (ID: DMQU8B1)

• Drug Name: WB-4101
• Synonyms: WB-4101; WB4101; WB 4101; (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane; (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan; 613-67-2; CHEMBL25554; CHEBI:64098; N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamine; 1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-; N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine; 1,4-benzodioxin-2-methanamine, n-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro-; MLS000859914
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 345.4
  Logarithm of the Partition Coefficient (xlogp); 2.9
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C19H23NO5
  IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine
  Canonical SMILES: COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2
  InChI: InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
  InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5685
  ChEBI ID: CHEBI:64098
  CAS Number: 613-67-2
  TTD ID: D03QMR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Inhibitor	[1]
Adrenergic receptor alpha-1A (ADRA1A)	TTNGILX	ADA1A_HUMAN	Inhibitor	[2]
Adrenergic receptor alpha-1B (ADRA1B)	TTBRKXS	ADA1B_HUMAN	Inhibitor	[2]
Adrenergic receptor alpha-1D (ADRA1D)	TT34BHT	ADA1D_HUMAN	Inhibitor	[2]
Adrenergic receptor alpha-2A (ADRA2A)	TTWG9A4	ADA2A_HUMAN	Inhibitor	[3]
Adrenergic receptor alpha-2B (ADRA2B)	TTWM4TY	ADA2B_HUMAN	Inhibitor	[3]
Adrenergic receptor alpha-2C (ADRA2C)	TT2NUT5	ADA2C_HUMAN	Inhibitor	[3]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
5-hydroxytryptamine receptor 1A (HTR1A)	OT38K9MK	5HT1A_HUMAN	Protein Interaction/Cellular Processes	[4]
Alpha-1A adrenergic receptor (ADRA1A)	OTUIWCL5	ADA1A_HUMAN	Protein Interaction/Cellular Processes	[5]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	1.49E-05	-0.22	-0.58
Adrenergic receptor alpha-2C (ADRA2C)	DTT	ADRA2C	1.76E-01	-0.06	-0.28

References

• [1] Synthesis of (R,S)-trans-8-hydroxy-2-[N-n-propyl-N-(3'-iodo-2'-propenyl)amino]tetral in (trans-8-OH-PIPAT): a new 5-HT1A receptor ligand. J Med Chem. 1993 Oct 15;36(21):3161-5.
• [2] Alpha- and beta-adrenoceptors: from the gene to the clinic. 1. Molecular biology and adrenoceptor subclassification. J Med Chem. 1995 Sep 1;38(18):3415-44.
• [3] alpha 2 adrenoceptors: classification, localization, mechanisms, and targets for drugs. J Med Chem. 1982 Dec;25(12):1389-401.
• [4] Antagonism by neuroleptics of serotonin 5-HT1A and 5-HT2 receptors of normal human brain in vitro. Eur J Pharmacol. 1987 Nov 10;143(2):279-82. doi: 10.1016/0014-2999(87)90544-9.
• [5] The alpha 1-adrenergic receptor that mediates smooth muscle contraction in human prostate has the pharmacological properties of the cloned human alpha 1c subtype. Mol Pharmacol. 1994 Apr;45(4):703-8.