NAV

E7107

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
E7107
DrugBank Accession Number
DB12508
Background

E7107 has been used in trials studying the treatment of Cancer.

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 718.973
Monoisotopic: 718.476831713
Chemical Formula
C40H66N2O9
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Terpene lactones
Direct Parent
Diterpene lactones
Alternative Parents
Diterpenoids / Macrolides and analogues / Piperazine carboxylic acids / N-alkylpiperazines / Tertiary alcohols / Carbamate esters / Trialkylamines / Secondary alcohols / Carboxylic acid esters / Lactones
show 8 more
Substituents
1,4-diazinane / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino acid or derivatives / Azacycle / Carbamic acid ester / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester
show 23 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
R60DZX1E2N
CAS number
630100-90-2
InChI Key
MNOMBFWMICHMKG-MGYWSNOQSA-N
InChI
InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1
IUPAC Name
(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-2-[(2E,4E,6R)-6-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl 4-cycloheptylpiperazine-1-carboxylate
SMILES
CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)\C=C\C=C(/C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(CC2)C2CCCCCC2)\C=C\[C@@H]1C

References

General References
Not Available
PubChem Compound
16202132
PubChem Substance
347828739
ChemSpider
17330478
BindingDB
36359
ZINC
ZINC000096179269
PDBe Ligand
9B0
PDB Entries
5zya / 7evo / 8hk1

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1SuspendedTreatmentCancer2

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0275 mg/mLALOGPS
logP4.07ALOGPS
logP4.41Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)13.8Chemaxon
pKa (Strongest Basic)8.29Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area152.53 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity199.41 m3·mol-1Chemaxon
Polarizability83.35 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2100905200-24fe707d1b0768361ace
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-3180028900-bce21d39ee2db9f4c58b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fhd-3200039200-8b0bcdcb941df7833b53
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9100016000-a536b6e34557913b9fc8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9510515100-d6ded179a1942a8ca014
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0hr0-1820009100-92a826d2b9b74743d041
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-266.26254
predicted
DeepCCS 1.0 (2019)
[M+H]+268.01743
predicted
DeepCCS 1.0 (2019)
[M+Na]+274.31525
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:40 / Updated at June 12, 2020 16:53