Exatecan

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

Identification

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Name
Exatecan
Accession Number
DB12185
Type
Small Molecule
Groups
Investigational
Description

Exatecan has been used in trials studying the treatment of Sarcoma, Leukemia, Lymphoma, Lung Cancer, and Liver Cancer, among others.

Structure
Thumb
3D
Similar Structures
Synonyms
Not Available
External IDs
DX-8951 / DX-8951f
Product Ingredients
IngredientUNIICASInChI Key
Exatecan MesylateD2VJ1CC26Q197720-53-9FXQZOHBMBQTBMJ-MWPGLPCQSA-N
Categories
UNII
OC71PP0F89
CAS number
171335-80-1
Weight
Average: 435.455
Monoisotopic: 435.159434363
Chemical Formula
C24H22FN3O4
InChI Key
ZVYVPGLRVWUPMP-FYSMJZIKSA-N
InChI
InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3/t16-,24-/m0/s1
IUPAC Name
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaene-5,9-dione
SMILES
CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=C1N=C1C=C(F)C(C)=C4CC[C@H](N)C3=C14)C2=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
151115
PubChem Substance
347828471
ChemSpider
133194
ChEBI
135709
ChEMBL
CHEMBL1614650
Wikipedia
Exatecan

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentBrain and Central Nervous System Tumors / Malignant Lymphomas / Unspecified Childhood Solid Tumor, Protocol Specific1
1CompletedTreatmentLeukemias / Myelodysplastic Syndromes1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
2CompletedTreatmentCancer of the Ovary / Fallopian Tube Cancer / Primary Peritoneal Cavity Cancer1
2CompletedTreatmentCancer, Breast1
2CompletedTreatmentCervical Cancers1
2CompletedTreatmentEsophageal Cancers / Malignant Neoplasm of Stomach1
2CompletedTreatmentExtrahepatic Bile Duct Cancer / Gallbladder Cancer / Liver Cancer1
2CompletedTreatmentLiver Cancer1
2CompletedTreatmentLung Cancers1
2CompletedTreatmentMalignant Neoplasm of Pancreas1
2CompletedTreatmentProstate Cancer1
2CompletedTreatmentSarcomas3
3CompletedTreatmentMalignant Neoplasm of Pancreas1

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 Solubility0.221 mg/mLALOGPS
logP1.67ALOGPS
logP1.55ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.71ChemAxon
pKa (Strongest Basic)9.52ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.75 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity115.8 m3·mol-1ChemAxon
Polarizability45.45 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as camptothecins. These are heterocyclic compounds comprising a planar pentacyclic ring structure, that includes a pyrrolo[3,4-beta]-quinoline moiety (rings A, B and C), conjugated pyridone moiety (ring D) and one chiral center at position 20 within the alpha-hydroxy lactone ring with (S) configuration (the E-ring).
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Camptothecins
Sub Class
Not Available
Direct Parent
Camptothecins
Alternative Parents
Haloquinolines / Pyranopyridines / Pyridinones / Aralkylamines / Aryl fluorides / Benzenoids / Tertiary alcohols / Heteroaromatic compounds / Amino acids and derivatives / Lactones
show 11 more
Substituents
Camptothecin / Haloquinoline / Pyranopyridine / Quinoline / Aralkylamine / Pyridinone / Aryl fluoride / Aryl halide / Benzenoid / Pyridine
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:33 / Updated on June 04, 2019 07:33