General Information of Drug (ID: DMZJSWI)

Drug Name
NNC 11-1607
Synonyms NNC 11-1607; GTPL293; BDBM85816; NNC-11-1607
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 572.7
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C30H32N6O2S2
IUPAC Name
3-(1-azabicyclo[2.2.2]octan-3-yl)-4-[3-[3-[3-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazole
Canonical SMILES
C1CN2CCC1C(C2)C3=NSN=C3OCC#CC4=CC(=CC=C4)C#CCOC5=NSN=C5C6CN7CCC6CC7
InChI
InChI=1S/C30H32N6O2S2/c1-4-21(6-2-16-37-29-27(31-39-33-29)25-19-35-12-8-23(25)9-13-35)18-22(5-1)7-3-17-38-30-28(32-40-34-30)26-20-36-14-10-24(26)11-15-36/h1,4-5,18,23-26H,8-17,19-20H2
InChIKey
TYLFZULSDOOCRC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9985526
TTD ID
D08XBQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor (CHRM) TTOXS3C NOUNIPROTAC Agonist [2]
Muscarinic acetylcholine receptor M3 (CHRM3) TTQ13Z5 ACM3_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Muscarinic acetylcholine receptor M3 (CHRM3) DTT CHRM3 4.61E-07 -0.59 -0.73
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: 293).
2 Synthesis and pharmacological evaluation of dimeric muscarinic acetylcholine receptor agonists. J Pharmacol Exp Ther. 2001 Sep;298(3):1260-8.