Details of the Drug

General Information of Drug (ID: DMN6TKI)

• Drug Name: Carmoterol
• Synonyms: 147568-66-9; 8-Hydroxy-5-((R)-1-hydroxy-2-(((R)-1-(4-methoxyphenyl)propan-2-yl)amino)ethyl)quinolin-2(1H)-one; UNII-9810NUL4D1; CHEMBL1094785; 9810NUL4D1; 2(1h)-quinolinone, 8-hydroxy-5-[(1r)-1-hydroxy-2-[[(1r)-2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]-; 8-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]-1,2-dihydroquinolin-2-one; Carmoterol [INN]; 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one; AC1Q6MT1

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 368.4
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H24N2O4
  IUPAC Name: 8-hydroxy-5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-1H-quinolin-2-one
  Canonical SMILES: C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O
  InChI: InChI=1S/C21H24N2O4/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)/t13-,19+/m1/s1
  InChIKey: IHOXNOQMRZISPV-YJYMSZOUSA-N
• Cross-matching ID:
  PubChem CID: 63952
  ChEBI ID: CHEMBL1094785
  CAS Number: 147568-66-9
  UNII: 9810NUL4D1
  DrugBank ID: DB15784
  TTD ID: D0G0RT
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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	[2]

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

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: 7582).
• [2] Emerging drugs in chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2009 Mar;14(1):181-94.