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]
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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: CHEBI:135244
CAS Number: 83688-84-0
UNII: 9ZO341YQXP
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]

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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 Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.