Details of the Drug

General Information of Drug (ID: DMRSP2M)

• Drug Name: US8614253, 32-4
• Synonyms: SCHEMBL12674916; CHEMBL3665053; BDBM111368; US8614253, 32-4
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 333.4
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C21H19NO3
  IUPAC Name: 3-(5-formyl-6-hydroxynaphthalen-2-yl)-N-propan-2-ylbenzamide
  Canonical SMILES: CC(C)NC(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)C(=C(C=C3)O)C=O
  InChI: InChI=1S/C21H19NO3/c1-13(2)22-21(25)17-5-3-4-14(11-17)15-6-8-18-16(10-15)7-9-20(24)19(18)12-23/h3-13,24H,1-2H3,(H,22,25)
  InChIKey: LCESLTUVSXEGCC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 59599904
  TTD ID: D0TA9C

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endoplasmic reticulum to nucleus signaling 1 (ERN1)	TTOJ9QL	ERN1_HUMAN	Inhibitor	[1]

References

• [1] IRE-1 inhibitors. US9493435.