Details of the Drug

General Information of Drug (ID: DMNYPW7)

Drug Name
MGI-114
Synonyms
Irofulven; Irofulven [USAN:INN]; MGI 114; MGI-114; (R)-6'-Hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro(cyclopropane-1,5'-(5H)inden)-7'(6'H)-one; (R)-6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one; 158440-71-2; 6-(Hydroxymethyl)acylfulvene; 6-Hydroxymethylacylfulvene; 6B799IH05A; Acylfulvene, 6-(hydroxymethyl)-; HMAF; NSC 683863; NSC-683863; Spiro(cyclopropane-1,5'(5H)-inden)-7'(6'H)-one, 6'-hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethyl-, (R)-; UNII-6B799IH05A
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
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
NICJCIQSJJKZAH-AWEZNQCLSA-N
InChIKey
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
Cross-matching ID
PubChem CID
148189
ChEBI ID
CHEBI:135002
CAS Number
158440-71-2
DrugBank ID
DB05786
INTEDE ID
DR0044

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Prostaglandin reductase 1 (PTGR1)
Main DME 		DE4Q2OE PTGR1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Up-regulation of human prostaglandin reductase 1 improves the efficacy of hydroxymethylacylfulvene, an antitumor chemotherapeutic agent. J Pharmacol Exp Ther. 2012 Nov;343(2):426-33.