Details of the Drug

General Information of Drug (ID: DM2L3D5)

• Drug Name: Tertatolol
• Synonyms: (-)-tertatolol; (+)-Tertatolol; GTPL64; ZINC748; PDSP2_001696; PDSP1_001713; 117305-34-7; UNII-9ZO341YQXP component HTWFXPCUFWKXOP-CYBMUJFWSA-N

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Approved	[1], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 295.4
  Topological Polar Surface Area (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• ADMET Property: Bioavailability: 60% of drug becomes completely available to its intended biological destination(s) [3]
• Chemical Identifiers:
  Formula: C16H25NO2S
  IUPAC Name: 1-(tert-butylamino)-3-(3,4-dihydro-2H-thiochromen-8-yloxy)propan-2-ol
  Canonical SMILES: CC(C)(C)NCC(COC1=CC=CC2=C1SCCC2)O
  InChI: InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
  InChIKey: HTWFXPCUFWKXOP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 36920
  ChEBI ID: CHEBI:135244
  CAS Number: 83688-84-0
  DrugBank ID: DB13775
  TTD ID: D03SFU
  INTEDE ID: DR1561

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	[4]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 2D6 (CYP2D6) Main DME	DECB0K3	CP2D6_HUMAN	Substrate	[5]

Molecular Expression Atlas of This Drug

• The Studied Disease: Hypertension
• ICD Disease Classification: BA00-BA04

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51
Cytochrome P450 2D6 (CYP2D6)	DME	CYP2D6	3.40E-01	1.04E-01	7.11E-01
Cytochrome P450 2D6 (CYP2D6)	DME	CYP2D6	7.43E-01	2.19E-03	1.72E-02

References

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