Details of the Drug

General Information of Drug (ID: DM6JN19)

Drug Name
ME-344
Synonyms NV-128; NV-344; MTOR inhibitor (cancer), Novogen; MTOR inhibitors (cancer), Marshall Edwards
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Phase 1/2 [1]
Solid tumour/cancer 2A00-2F9Z Preclinical [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 348.4
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H20O4
IUPAC Name
(3R,4S)-3,4-bis(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
Canonical SMILES
CC1=C(C=CC2=C1OC[C@H]([C@H]2C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)O
InChI
InChI=1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3/t19-,21-/m0/s1
InChIKey
QVCAATSEPLQVBX-FPOVZHCZSA-N
Cross-matching ID
PubChem CID
68026984
CAS Number
1374524-68-1
UNII
843G0TDV51
DrugBank ID
DB13062
TTD ID
D03IXK
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mammalian target of rapamycin complex 1 (mTORC1) TTX4GLS MTOR_HUMAN-RPTOR_HUMAN-LST8_HUMAN-AKTS1_HUMAN-DPTOR_HUMAN Inhibitor [1]
Serine/threonine-protein kinase mTOR (mTOR) TTCJG29 MTOR_HUMAN Inhibitor [3]
Target of rapamycin complex 2 MAPKAP1 (MTORC2) TTWDKCL SIN1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldehyde dehydrogenase, dimeric NADP-preferring (ALDH3A1) OTAYZZE6 AL3A1_HUMAN Gene/Protein Processing [4]
Cyclic AMP-dependent transcription factor ATF-4 (ATF4) OTRFV19J ATF4_HUMAN Gene/Protein Processing [4]
DNA damage-inducible transcript 3 protein (DDIT3) OTI8YKKE DDIT3_HUMAN Gene/Protein Processing [4]
Eukaryotic translation initiation factor 2-alpha kinase 3 (EIF2AK3) OT0DZGY4 E2AK3_HUMAN Gene/Protein Processing [4]
NADH dehydrogenase 1 alpha subcomplex subunit 9, mitochondrial (NDUFA9) OTMKQJJ8 NDUA9_HUMAN Protein Interaction/Cellular Processes [5]
Protein disulfide-isomerase (P4HB) OTTYNYPF PDIA1_HUMAN Gene/Protein Processing [4]
Serine/threonine-protein kinase/endoribonuclease IRE1 (ERN1) OTY9R6FZ ERN1_HUMAN Gene/Protein Processing [4]
Voltage-dependent anion-selective channel protein 1 OTKW75AE VDAC1_HUMAN Protein Interaction/Cellular Processes [6]
Voltage-dependent anion-selective channel protein 2 OTNIYCH9 VDAC2_HUMAN Protein Interaction/Cellular Processes [6]
X-box-binding protein 1 OTJYCREE XBP1_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Breast cancer
ICD Disease Classification 2C60-2C65
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serine/threonine-protein kinase mTOR (mTOR) DTT MTOR 2.16E-05 -0.44 -2.3
Molecular Expression Atlas (MEA) 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)
2 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. (Ligand id: 7961).
3 National Cancer Institute Drug Dictionary (drug id 728650).
4 Isoflavone ME-344 Disrupts Redox Homeostasis and Mitochondrial Function by Targeting Heme Oxygenase 1. Cancer Res. 2019 Aug 15;79(16):4072-4085. doi: 10.1158/0008-5472.CAN-18-3503. Epub 2019 Jun 21.
5 Anti-cancer analogues ME-143 and ME-344 exert toxicity by directly inhibiting mitochondrial NADH: ubiquinone oxidoreductase (Complex I). Am J Cancer Res. 2015 Jan 15;5(2):689-701. eCollection 2015.
6 Voltage-Dependent Anion Channels Influence Cytotoxicity of ME-344, a Therapeutic Isoflavone. J Pharmacol Exp Ther. 2020 Aug;374(2):308-318. doi: 10.1124/jpet.120.000009. Epub 2020 Jun 16.