Details of the Drug

General Information of Drug (ID: DMBKTHI)

Drug Name
Cy3B-telenzepine
Synonyms Cy3B-telenzepine
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): 4 Molecular Weight (mw) 1054.4
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C59H71N7O7S2-2
IUPAC Name
N-[10-[4-[2-(1-methyl-4-oxo-5H-thieno[3,4-b][1,5]benzodiazepin-10-yl)-2-oxoethyl]piperazin-1-yl]decyl]-2-[5,5,27,27-tetramethyl-24-(trioxido-lambda4-sulfanyl)-16-oxa-12-aza-20-azoniaheptacyclo[15.11.0.03,15.04,12.06,11.020,28.021,26]octacosa-1,3,6(11),7,9,20(28),21(26),22,24-nonaen-8-yl]acetamide
Canonical SMILES
CC1=C2C(=CS1)C(=O)NC3=CC=CC=C3N2C(=O)CN4CCN(CC4)CCCCCCCCCCNC(=O)CC5=CC6=C(C=C5)N7CCC8C(=C7C6(C)C)C=C9C(O8)CC[N+]1=C9C(C2=C1C=CC(=C2)S([O-])([O-])[O-])(C)C
InChI
InChI=1S/C59H73N7O7S2/c1-38-54-43(37-74-38)57(69)61-46-16-12-13-17-49(46)66(54)53(68)36-63-30-28-62(29-31-63)25-15-11-9-7-6-8-10-14-24-60-52(67)33-39-18-20-47-44(32-39)58(2,3)55-41-35-42-51(73-50(41)22-26-64(47)55)23-27-65-48-21-19-40(75(70,71)72)34-45(48)59(4,5)56(42)65/h12-13,16-21,32,34-35,37,50-51H,6-11,14-15,22-31,33,36H2,1-5H3,(H4-,60,61,67,69,70,71,72)/p-2
InChIKey
DGPHRPUJPHDIPO-UHFFFAOYSA-L
Cross-matching ID
PubChem CID
91827377
TTD ID
D0G8IA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor (CHRM) TTOXS3C NOUNIPROTAC Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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: 8598).
2 Formation and dissociation of M1 muscarinic receptor dimers seen by total internal reflection fluorescence imaging of single molecules. Proc Natl Acad Sci U S A. 2010 Feb 9;107(6):2693-8.