Crolibulin

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

Identification

Generic Name
Crolibulin
DrugBank Accession Number
DB12925
Background

Crolibulin has been used in trials studying the treatment of Solid Tumor and Anaplastic Thyroid Cancer.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 417.263
Monoisotopic: 416.048403
Chemical Formula
C18H17BrN4O3
Synonyms
  • Crolibulin
External IDs
  • EPC 2407
  • EPC-2407

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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as neoflavonoids. These are compounds with a structure based on the 4-phenylchromene backbone.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Neoflavonoids
Sub Class
Not Available
Direct Parent
Neoflavonoids
Alternative Parents
Dimethoxybenzenes / 1-benzopyrans / Phenoxy compounds / Anisoles / Bromobenzenes / Alkyl aryl ethers / Aryl bromides / Ketene acetals / Oxacyclic compounds / Nitriles
show 3 more
Substituents
1-benzopyran / Alkyl aryl ether / Amine / Anisole / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Benzenoid / Benzopyran / Bromobenzene
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9ENT43KY91
CAS number
1000852-17-4
InChI Key
JXONINOYTKKXQQ-CQSZACIVSA-N
InChI
InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1
IUPAC Name
(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
SMILES
COC1=CC(=CC(Br)=C1OC)[C@@H]1C2=CC=C(N)C(N)=C2OC(N)=C1C#N

References

General References
Not Available
PubChem Compound
23649181
PubChem Substance
347829070
ChemSpider
28528971
ChEMBL
CHEMBL2103852
ZINC
ZINC000038153934
PDBe Ligand
BG0
PDB Entries
6jcj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentAnaplastic Thyroid Cancer / Solid Tumors1

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 Solubility0.0177 mg/mLALOGPS
logP2.43ALOGPS
logP1.83Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)3.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area129.54 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity113.03 m3·mol-1Chemaxon
Polarizability38.35 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-0gb9-0060900000-2e6f935f88fcfdcf5ae4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000900000-4a4227b96b8f7764ce06
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0000900000-1ea5988e82b4e0dad21d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-2009500000-1ca9ee1c514393bdc52a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fbd-1349200000-72333c1662de888452b7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05e9-3539000000-3ad2da96c706f4a80215
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.26352
predicted
DeepCCS 1.0 (2019)
[M+H]+183.62152
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.4987
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 01:20 / Updated at February 21, 2021 18:54