EC-17

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

Identification

Generic Name
EC-17
DrugBank Accession Number
DB12559
Background

Folate Fitc has been used in trials studying the diagnostic of Ovarian Cancer.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 872.87
Monoisotopic: 872.233658573
Chemical Formula
C42H36N10O10S
Synonyms
  • EC17 (Folate-FITC)
  • Folate-FITC
  • Folate-fluorescein conjugate

Pharmacology

Indication

Not Available

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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 glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Glutamine and derivatives
Alternative Parents
Xanthenes / Hippuric acids / N-acyl-alpha amino acids / Pterins and derivatives / Diarylethers / Benzofuranones / Phthalides / Aminobenzamides / Isobenzofurans / Benzoyl derivatives
show 24 more
Substituents
1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / Amine / Amino acid / Aminobenzamide / Aminobenzoic acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aralkylamine / Aromatic heteropolycyclic compound
show 53 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
V7YQ6134AE
CAS number
583037-91-6
InChI Key
ZMTAPBHUSYTHBY-PMERELPUSA-N
InChI
InChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1
IUPAC Name
(2S)-2-[1-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)-N-{2-[({3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-yl}carbamothioyl)amino]ethyl}formamido]-4-carbamoylbutanoic acid
SMILES
NC(=O)CC[C@H](N(CCNC(=S)NC1=CC=C2C(=C1)C(=O)OC21C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2)C(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O

References

General References
Not Available
PubChem Compound
71587764
PubChem Substance
347828783
ChemSpider
32701282
ZINC
ZINC000206179007

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2TerminatedDiagnosticOvarian Cancer1
2TerminatedTreatmentRenal Cell Carcinoma (RCC)1
1CompletedDiagnosticOvarian Cancer1
1CompletedDiagnosticResectable Breast Cancer1
1CompletedTreatmentCancer1

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 Solubility0.0345 mg/mLALOGPS
logP2.95ALOGPS
logP2.06Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.63Chemaxon
pKa (Strongest Basic)2.12Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area306.04 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity233.84 m3·mol-1Chemaxon
Polarizability88.11 Å3Chemaxon
Number of Rings8Chemaxon
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/MSsplash10-0002-0090000020-bc95ae28bc4e831371b8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0001100910-fc3b850e54af599ee32c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0195700350-49f3ad2bec585d324c1c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kai-2105370790-fdc799863210659a04b6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03gj-7945210850-8d0428c87eb5cd474b0e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0095-3005104590-a56d22fce898b594a83b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-287.9175194
predicted
DarkChem Lite v0.1.0
[M-H]-275.12228
predicted
DeepCCS 1.0 (2019)
[M+H]+286.5200194
predicted
DarkChem Lite v0.1.0
[M+H]+277.0177
predicted
DeepCCS 1.0 (2019)
[M+Na]+288.7986194
predicted
DarkChem Lite v0.1.0
[M+Na]+283.0477
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:52 / Updated at June 12, 2020 16:53