Details of the Drug

General Information of Drug (ID: DMEB8CG)

• Drug Name: 1G244
• Synonyms: 1G244; CHEMBL1814633; (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione; GTPL8551; SCHEMBL19350285; C29H30N4O2F2; ZINC14949370; BDBM50350169; AKOS030528223; 847928-32-9; (S)-2-amino-4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1-(isoindolin-2-yl)butane-1,4-dione; Y0432

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 504.6
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C29H30F2N4O2
  IUPAC Name: (2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
  Canonical SMILES: C1CN(CCN1C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)C[C@@H](C(=O)N4CC5=CC=CC=C5C4)N
  InChI: InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2/t26-/m0/s1
  InChIKey: ZKIQFLSGMMYCGS-SANMLTNESA-N
• Cross-matching ID:
  PubChem CID: 56658139
  TTD ID: D0CP1J

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dipeptidyl peptidase 8 (DPP-8)	TTJGLZF	DPP8_HUMAN	Inhibitor	[1]
Dipeptidyl peptidase 9 (DPP-9)	TTNDUL7	DPP9_HUMAN	Inhibitor	[1]

References

• [1] Biochemistry, pharmacokinetics, and toxicology of a potent and selective DPP8/9 inhibitor. Biochem Pharmacol. 2009 Jul 15;78(2):203-10.