Details of the Drug

General Information of Drug (ID: DME8Z5M)

• Drug Name: AZD-3199

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Phase 2	[1]

• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 578.8
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 17
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C32H42N4O4S
  IUPAC Name: N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-naphthalen-1-ylethoxy)propanamide
  Canonical SMILES: CCN(CC)CCN(CCNCCC1=C2C(=C(C=C1)O)NC(=O)S2)C(=O)CCOCCC3=CC=CC4=CC=CC=C43
  InChI: InChI=1S/C32H42N4O4S/c1-3-35(4-2)20-21-36(19-18-33-17-14-26-12-13-28(37)30-31(26)41-32(39)34-30)29(38)16-23-40-22-15-25-10-7-9-24-8-5-6-11-27(24)25/h5-13,33,37H,3-4,14-23H2,1-2H3,(H,34,39)
  InChIKey: ZVULMJYRVAVKCP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 16035068
  CAS Number: 925243-19-2
  TTD ID: D0L6LD

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

• The Studied Disease: Asthma
• ICD Disease Classification: 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] ClinicalTrials.gov (NCT00736489) Single-dose Crossover Study to Investigate Pharmacodynamics of AZD3199. U.S. National Institutes of Health.
• [2] Clinical pharmacokinetics of AZD3199, an inhaled ultra-long-acting beta2-adrenoreceptor agonist (uLABA). Drug Des Devel Ther. 2015; 9: 753-762.