Details of the Drug

General Information of Drug (ID: DMJ4WR6)

Drug Name
Darotropium
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 345.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C24H29N2+
IUPAC Name
3-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile
Canonical SMILES
C[N+]1([C@@H]2CC[C@H]1CC(C2)CC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C24H29N2/c1-26(2)22-13-14-23(26)16-19(15-22)17-24(18-25,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,19,22-23H,13-17H2,1-2H3/q+1/t19?,22-,23+
InChIKey
BKLAJZNVMHLXAP-VKGMXUHCSA-N
Cross-matching ID
PubChem CID
25195533
CAS Number
850689-51-9
TTD ID
D03STA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M1 (CHRM1) TTZ9SOR ACM1_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Chronic obstructive pulmonary disease
ICD Disease Classification CA22
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 5.59E-01 0.19 0.41
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Medicinal chemistry and therapeutic potential of muscarinic M3 antagonists. Med Res Rev. 2009 Nov;29(6):867-902.
2 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).