Details of the Drug

General Information of Drug (ID: DMW43DL)

• Drug Name: TAK-828
• Synonyms: ICMFYVOUDGRBLG-NJMNTPMDSA-N; TAK828F; GTPL9867; TAK-828F; SCHEMBL17390967; SCHEMBL17390969; SCHEMBL17391123; ICMFYVOUDGRBLG-VFHHBZAHSA-N; ICMFYVOUDGRBLG-XVNUGVHUSA-N; compound 10 [PMID: 29510038]; E3V; {cis-3-[(5R)-5-[(7-fluoro-1,1-dimethyl-1H-inden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carbonyl]cyclobutyl}acetic acid; (cis-3-(((5R)-5-((7-fluoro-1,1-dimethyl-2,3-dihydro-1H-inden-5-yl)carbamoyl)-2-methoxy-7,8-dihydro-1,6-naphthyridin-6 (5H)-yl)carbonyl)cyclobutyl)acetic acid; (cis-3-(((5R)-5-((7-fluoro-1,1-dimethyl-2

Indication

Disease Entry	ICD 11	Status	REF
Crohn disease	DD70	Phase 1	[1]

• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 509.6
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C28H32FN3O5
  IUPAC Name: 2-[3-[(5R)-5-[(7-fluoro-1,1-dimethyl-2,3-dihydroinden-5-yl)carbamoyl]-2-methoxy-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclobutyl]acetic acid
  Canonical SMILES: CC1(CCC2=C1C(=CC(=C2)NC(=O)[C@H]3C4=C(CCN3C(=O)C5CC(C5)CC(=O)O)N=C(C=C4)OC)F)C
  InChI: InChI=1S/C28H32FN3O5/c1-28(2)8-6-16-13-18(14-20(29)24(16)28)30-26(35)25-19-4-5-22(37-3)31-21(19)7-9-32(25)27(36)17-10-15(11-17)12-23(33)34/h4-5,13-15,17,25H,6-12H2,1-3H3,(H,30,35)(H,33,34)/t15?,17?,25-/m1/s1
  InChIKey: ICMFYVOUDGRBLG-NJMNTPMDSA-N
• Cross-matching ID:
  PubChem CID: 118622692
  TTD ID: D0D7CH
• 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
Nuclear receptor ROR-gamma (RORG)	TTGV6LY	RORG_HUMAN	Agonist	[1]

References

• [1] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)