Details of the Drug

General Information of Drug (ID: DMMWPSQ)

Drug Name

TA-2005

Synonyms

Carmoterol hydrochloride; CHF 4226.01; 8-Hydroxy-5-((1R)-1-hydroxy-2-(N-(1R)-2-(p-methoxyphenyl)isopropylamino)ethyl)carbostyril HCl; 8-Hydroxy-5-(1-hydroxy-2-(N-(2-(4-methoxyphenyl)-1-methylethyl)amino)ethyl)carbostyril hydrochloride; 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one hydrochloride; 8-hydroxy-5-[(1r)-1-hydroxy-2-{[(2r)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]quinolin-2(1h)-one hydrochloride(1:1)

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

404.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

7

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C21H25ClN2O4
IUPAC Name: 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one;hydrochloride
Canonical SMILES: C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O.Cl
InChI: InChI=1S/C21H24N2O4.ClH/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21;/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26);1H/t13-,19+;/m1./s1
InChIKey: SYCWERNQGSKYAG-QVRIGTRMSA-N

Cross-matching ID

PubChem CID: 63951
CAS Number: 100429-08-1
TTD ID: D0VU2M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adrenergic receptor beta-2 (ADRB2)	TT2CJVK	ADRB2_HUMAN	Agonist	[1]

Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

ICD Disease Classification

12 Disease of the respiratory system

Disease Class

ICD-11: CA23 Asthma

The Studied Tissue

Lung tissue

The Studied Disease

Chronic obstructive pulmonary disease [ICD-11:CA23]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	4.88E-01	-0.05	-0.12
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	7.10E-01	0.06	0.09

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.