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]
ATC Code
C07AA16: TERTATOLOL
C07AA: Beta blocking agents, non-selective
C07A: BETA BLOCKING AGENTS
C07: BETA BLOCKING AGENTS
C: CARDIOVASCULAR SYSTEM
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
CHEMBL135244
CAS Number
83688-84-0
UNII
9ZO341YQXP
DrugBank ID
DB13775
TTD ID
D03SFU
INTEDE ID
DR1561
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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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.