Details of the Drug

General Information of Drug (ID: DMDER9S)

Drug Name

Minnelide

Synonyms

UNII-1CIV2UMO40; 1CIV2UMO40; 14-O-Phosphonooxymethyltriptolide disodium salt; CHEMBL3740500; Triptolide O-Methyl Phosphate Disodium Salt; Trisoxireno(4b,5:6,7:8a,9)phenanthro(1,2-C)furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-8b-methyl-6a-(1-methylethyl)-6-((phosphonooxy)methoxy)-, sodium salt (1:2), (3bS,4aS,5aR,6R,6aS,7aS,7bS,8aS,8bS)-; 1254702-87-8

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

514.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C21H25Na2O10P
IUPAC Name: disodium;[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl]oxymethyl phosphate
Canonical SMILES: CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2OCOP(=O)([O-])[O-])O7)COC6=O)C.[Na+].[Na+]
InChI: InChI=1S/C21H27O10P.2Na/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25;;/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25);;/q;2*+1/p-2/t12-,13-,14-,15-,17+,18-,19-,20+,21+;;/m0../s1
InChIKey: ZHBJMVNZRZUQEP-KIKMAQITSA-L

Cross-matching ID

PubChem CID: 46203139
CAS Number: 1254702-87-8
UNII: 1CIV2UMO40
DrugBank ID: DB17309
TTD ID: D0GR1Y

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Heat shock protein 70 (HSP70)	TTHYBIX	HS71A_HUMAN ; HS71B_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Heat shock protein 70 (HSP70)	DTT	HSPA1A; HSPA1B	1.03E-20	0.32	1.2

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

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