Details of the Drug

General Information of Drug (ID: DM0WCR4)

Drug Name
AZD-6088
Synonyms SCHEMBL648624; ZXKUTOMRBVXFKV-OALUTQOASA-N; propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate
Indication
Disease Entry ICD 11 Status REF
Neuropathic pain 8E43.0 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 392.5
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H36N4O3
IUPAC Name
ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
Canonical SMILES
CCOC(=O)N1CCC(CC1)(C)N2CCC(CC2)N3[C@H]4CCCC[C@@H]4NC3=O
InChI
InChI=1S/C21H36N4O3/c1-3-28-20(27)23-14-10-21(2,11-15-23)24-12-8-16(9-13-24)25-18-7-5-4-6-17(18)22-19(25)26/h16-18H,3-15H2,1-2H3,(H,22,26)/t17-,18-/m0/s1
InChIKey
IVJDEIANCSDDAO-ROUUACIJSA-N
Cross-matching ID
PubChem CID
25221108
TTD ID
D0FP0D

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 Neuropathic pain
ICD Disease Classification 8E43.0
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 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: 7822).
2 Evaluation of an Innovative Population Pharmacokinetic-Based Design for Behavioral Pharmacodynamic Endpoints. AAPS J. 2012 December; 14(4): 657-663.