Details of the Drug

General Information of Drug (ID: DMIDFLV)

Drug Name

Cetamolol

Synonyms

Betacor; Cetamolol hydrochloride; AI-27303; AY-27303

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

310.39

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H26N2O4
IUPAC Name: 2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]-N-methylacetamide
Canonical SMILES: CC(C)(C)NCC(COC1=CC=CC=C1OCC(=O)NC)O
InChI: InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)
InChIKey: UWCBNAVPISMFJZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-1 (ADRB1)	TTR6W5O	ADRB1_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000160)
2	Comparison of the beta-adrenoceptor affinity and selectivity of cetamolol, atenolol, betaxolol, and ICI-118,551. J Cardiovasc Pharmacol. 1988 Aug;12(2):208-17.