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]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 295.4
Logarithm of the Partition Coefficient (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) [2]
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 [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2D6 (CYP2D6)
Main DME 		DECB0K3 CP2D6_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 64).
2 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
3 Synthesis of new derivatives of 8-OH-DPAT: Influence of substitution on the aromatic ring on the pharmacological profile, Bioorg. Med. Chem. Lett. 3(10):2035-2038 (1993).
4 Application of substrate depletion assay to evaluation of CYP isoforms responsible for stereoselective metabolism of carvedilol. Drug Metab Pharmacokinet. 2016 Dec;31(6):425-432.