Details of the Drug | DrugMAP

General Information of Drug (ID: DM198BY)

Drug Name	Palmarumycin derivative 3
Synonyms	PMID27977313-Compound-35
Drug Type	Small molecular drug
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 2	Molecular Weight			503.4
	Logarithm of the Partition Coefficient			Not Available
	Rotatable Bond Count			3
	Hydrogen Bond Donor Count			3
	Hydrogen Bond Acceptor Count			12
Chemical Identifiers	Formula C24H16F3NO8 IUPAC Name (5'-hydroxy-4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate;2,2,2-trifluoroacetic acid Canonical SMILES C1=CC2=C(C=CC3=C2C(=C1)OC4(O3)C=CC(=O)C5=C4C=CC=C5O)OC(=O)CN.C(=O)(C(F)(F)F)O InChI InChI=1S/C22H15NO6.C2HF3O2/c23-11-19(26)27-16-7-8-18-20-12(16)3-1-6-17(20)28-22(29-18)10-9-15(25)21-13(22)4-2-5-14(21)24;3-2(4,5)1(6)7/h1-10,24H,11,23H2;(H,6,7) InChIKey BRTORUASIGAKNH-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 11684799 TTD ID D0ZZ6N

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytoplasmic thioredoxin reductase (TXNRD1)	TTR7UJ3	TRXR1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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References

1	Thioredoxin reductase inhibitors: a patent review.Expert Opin Ther Pat. 2017 May;27(5):547-556.