Rebeccamycin

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

Identification

Generic Name
Rebeccamycin
DrugBank Accession Number
DB14729
Background

Rebeccamycin is a weak topoisomerase I inhibitor isolated from Nocardia sp.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 570.38
Monoisotopic: 569.0756554
Chemical Formula
C27H21Cl2N3O7
Synonyms
Not Available

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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Y96MQM21V9
CAS number
93908-02-2
InChI Key
QEHOIJJIZXRMAN-QZQSLCQPSA-N
InChI
InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1
IUPAC Name
5,21-dichloro-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione
SMILES
CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)N1C2=C(C3=C1C(Cl)=CC=C3)C1=C(C(=O)NC1=O)C1=C2NC2=C1C=CC=C2Cl

References

General References
Not Available
ChemSpider
65891
BindingDB
50162287
ChEBI
135511
ChEMBL
CHEMBL370100
ZINC
ZINC000028520217
Wikipedia
Rebeccamycin

Clinical Trials

Clinical Trials

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 Solubility0.0196 mg/mLALOGPS
logP3.32ALOGPS
logP2.59Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.05Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area146.04 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity141.06 m3·mol-1Chemaxon
Polarizability56.06 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-00di-0100090000-cbd547161cce9178b295
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000290000-d555d33cdf19b05580e3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ukc-0104090000-a3b711727ac270b86193
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gc0-3102970000-abbd48ac59251c41664f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-2309420000-7743f53ca1db7927d263
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9105210000-33118c04a74a740f933e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-214.4613495
predicted
DarkChem Lite v0.1.0
[M+H]+216.9933495
predicted
DarkChem Lite v0.1.0
[M+Na]+217.3633495
predicted
DarkChem Lite v0.1.0

Drug created at December 15, 2018 23:57 / Updated at June 12, 2020 16:53