Crolibulin

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
Crolibulin
Accession Number
DB12925
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
External IDs
EPC 2407 / EPC-2407
Categories
UNII
9ENT43KY91
CAS number
1000852-17-4
Weight
Average: 417.263
Monoisotopic: 416.048403
Chemical Formula
C18H17BrN4O3
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

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
23649181
PubChem Substance
347829070
ChemSpider
28528971
ChEMBL
CHEMBL2103852
HET
BG0
PDB Entries
6jcj

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2Active Not RecruitingTreatmentAnaplastic Thyroid Cancers / Tumors, Solid1

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/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 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
Neoflavonoid skeleton / Benzopyran / 1-benzopyran / O-dimethoxybenzene / Dimethoxybenzene / Anisole / Phenoxy compound / Phenol ether / Methoxybenzene / Alkyl aryl ether
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 19:20 / Updated on June 04, 2019 07:44