Details of the Drug

General Information of Drug (ID: DM8K5IF)

Drug Name
E7850
Synonyms Irofulven
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 246.3
Logarithm of the Partition Coefficient (xlogp) -0.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Clearance
The drug present in the plasma can be removed from the body at the rate of 140 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 0.3 hours [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 3.1 L/kg [2]
Chemical Identifiers
Formula
C15H18O3
IUPAC Name
(5'R)-5'-hydroxy-1'-(hydroxymethyl)-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
Canonical SMILES
CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CO
InChI
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
InChIKey
NICJCIQSJJKZAH-AWEZNQCLSA-N
Cross-matching ID
PubChem CID
148189
ChEBI ID
CHEBI:135002
CAS Number
158440-71-2
DrugBank ID
DB05786
TTD ID
D00EPT
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Serine/threonine-protein kinase Chk2 (RAD53) TT9ABMF CHK2_HUMAN Modulator [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Chimeric ERCC6-PGBD3 protein (ERCC6) OT2QZKSF ERPG3_HUMAN Drug Response [4]
Glutathione reductase, mitochondrial (GSR) OTM2TUYM GSHR_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Irofulven induces replication-dependent CHK2 activation related to p53 status. Biochem Pharmacol. 2007 Feb 15;73(4):469-80.
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1988).
4 Modulation of Cytotoxicity by Transcription-Coupled Nucleotide Excision Repair Is Independent of the Requirement for Bioactivation of Acylfulvene. Chem Res Toxicol. 2017 Mar 20;30(3):769-776. doi: 10.1021/acs.chemrestox.6b00240. Epub 2017 Feb 16.
5 Profiling patterns of glutathione reductase inhibition by the natural product illudin S and its acylfulvene analogues. Mol Biosyst. 2009 Sep;5(9):1013-24.