Details of the Drug

General Information of Drug (ID: DMAEQS9)

• Drug Name: J-104135
• Synonyms: UNII-6137X5QNJF; 6137X5QNJF; J-104871; J-104135; SCHEMBL15207668; SCHEMBL15207665; 1,3-Dioxolane-2,2,4-tricarboxylic acid, 5-((((1R,2R,4E)-2-(1,3-benzodioxol-5-yl)-5-(2-benzoxazolyl)-1-methyl-4-pentenyl)(2-naphthalenylmethyl)amino)carbonyl)-, (4R,5S)-; 1,3-Dioxolane-2,2,4-tricarboxylic acid, 5-((((1R,2R,4E)-2-(1,3-benzodioxol-5-yl)-5-(2-benzoxazolyl)-1-methyl-4-penten-1-yl)(2-naphthalenylmethyl)amino)carbonyl)-, (4R,5S)-; 191088-19-4; 1,3-Dioxolane-2,2,4-tricarboxylic acid, 5-(((2-(1,3-benzodioxol-5-yl)-5-(2-benzoxa

Indication

Disease Entry	ICD 11	Status	REF
Chronic obstructive pulmonary disease	CA22	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 708.7
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 12
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C38H32N2O12
  IUPAC Name: (4R,5S)-5-[[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-1,3-dioxolane-2,2,4-tricarboxylic acid
  Canonical SMILES: C[C@H]([C@H](C/C=C/C1=NC2=CC=CC=C2O1)C3=CC4=C(C=C3)OCO4)N(CC5=CC6=CC=CC=C6C=C5)C(=O)[C@@H]7[C@@H](OC(O7)(C(=O)O)C(=O)O)C(=O)O
  InChI: InChI=1S/C38H32N2O12/c1-21(26(25-15-16-29-30(18-25)49-20-48-29)9-6-12-31-39-27-10-4-5-11-28(27)50-31)40(19-22-13-14-23-7-2-3-8-24(23)17-22)34(41)32-33(35(42)43)52-38(51-32,36(44)45)37(46)47/h2-8,10-18,21,26,32-33H,9,19-20H2,1H3,(H,42,43)(H,44,45)(H,46,47)/b12-6+/t21-,26+,32+,33-/m1/s1
  InChIKey: CXDSZFRIMJUZKT-MRGWGSTCSA-N
• Cross-matching ID:
  PubChem CID: 9962301
  CAS Number: 191088-19-4
  TTD ID: D0BP7C

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M3 (CHRM3)	TTQ13Z5	ACM3_HUMAN	Agonist	[1]

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 M3 (CHRM3)	DTT	CHRM3	4.61E-07	-0.59	-0.73

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. (Target id: 15).