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
  ChEBI ID: CHEMBL1814633
  TTD ID: D0CP1J
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.