Bizelesin

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

Identification

Name
Bizelesin
Accession Number
DB12352
Type
Small Molecule
Groups
Investigational
Description

Bizelesin has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific.

Structure
Thumb
Synonyms
Not Available
External IDs
U 77779 / U-77779
Categories
UNII
L0O9OBI87E
CAS number
129655-21-6
Weight
Average: 815.71
Monoisotopic: 814.2185717
Chemical Formula
C43H36Cl2N8O5
InChI Key
FONKWHRXTPJODV-DNQXCXABSA-N
InChI
InChI=1S/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/t23-,24-/m1/s1
IUPAC Name
1,3-bis({2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1H,2H,3H,6H-pyrrolo[3,2-e]indole-3-carbonyl]-1H-indol-5-yl})urea
SMILES
CC1=CNC2=C(O)C=C3N(C[C@@H](CCl)C3=C12)C(=O)C1=CC2=CC(NC(=O)NC3=CC=C4NC(=CC4=C3)C(=O)N3C[C@@H](CCl)C4=C5C(C)=CNC5=C(O)C=C34)=CC=C2N1

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
60794
PubChem Substance
347828606
ChemSpider
54789
ChEMBL
CHEMBL284642
Wikipedia
Duocarmycin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1

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 Solubility0.00398 mg/mLALOGPS
logP5.62ALOGPS
logP6.41ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)8.44ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area185.37 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity226.82 m3·mol-1ChemAxon
Polarizability86.55 Å3ChemAxon
Number of Rings10ChemAxon
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/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 pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Pyrroloindoles
Direct Parent
Pyrroloindoles
Alternative Parents
Indolecarboxamides and derivatives / 3-methylindoles / Hydroxyindoles / Pyrrole carboxamides / 2-heteroaryl carboxamides / 1-hydroxy-2-unsubstituted benzenoids / Substituted pyrroles / Tertiary carboxylic acid amides / Heteroaromatic compounds / Ureas
show 8 more
Substituents
Indolecarboxamide derivative / Indolecarboxylic acid derivative / Pyrroloindole / 3-alkylindole / Hydroxyindole / 3-methylindole / Indole / 2-heteroaryl carboxamide / Pyrrole-2-carboxamide / Pyrrole-2-carboxylic acid or derivatives
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:03 / Updated on November 02, 2018 07:23