Details of the Drug

General Information of Drug (ID: DM1BDHY)

• Drug Name: A-68552
• Synonyms: IDDB2379

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 991.1
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 29
  Hydrogen Bond Donor Count (hbonddonor); 10
  Hydrogen Bond Acceptor Count (hbondacc); 14
• Chemical Identifiers:
  Formula: C48H62N8O13S
  IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
  Canonical SMILES: CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC3=CC=CC=C3)NC)NC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O
  InChI: InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)44(61)51-29-42(58)53-39(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)45(62)55-40(27-43(59)60)48(65)56-46(63)38(49-3)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,49-50H,4-7,16-17,21,24-27,29H2,1-3H3,(H,51,61)(H,52,57)(H,53,58)(H,54,64)(H,55,62)(H,59,60)(H,56,63,65)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
  InChIKey: HTISDDBHNNOAGK-HECCNADXSA-N
• Cross-matching ID:
  PubChem CID: 194986
  CAS Number: 112882-74-3
  TTD ID: D06JVU

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor (CCKR)	TTKAPQ1	NOUNIPROTAC	Modulator	[2]

References

• [1] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001851)
• [2] CN patent application no. 102481276, Chemosensory receptor ligand-based therapies.