NAV

Crenolanib

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

Identification

Generic Name
Crenolanib
DrugBank Accession Number
DB11832
Background

Crenolanib is under investigation for the treatment of Diffuse Intrinsic Pontine Glioma and Progressive or Refractory High-Grade Glioma.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 443.551
Monoisotopic: 443.232125194
Chemical Formula
C26H29N5O2
Synonyms
  • Crenolanib
External IDs
  • ARO 002
  • ARO-002
  • CP 868596
  • CP-868,596
  • CP-868596
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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interactions in your software
AcetaminophenThe serum concentration of Acetaminophen can be increased when it is combined with Crenolanib.
AmbroxolThe risk or severity of methemoglobinemia can be increased when Crenolanib is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Crenolanib is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Crenolanib is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Crenolanib is combined with Benzyl alcohol.
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Crenolanib besylateMC4B01024K670220-93-6Not applicable

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Aminoquinolines and derivatives
Direct Parent
Aminoquinolines and derivatives
Alternative Parents
Benzimidazoles / Phenol ethers / Dialkylarylamines / Aminopiperidines / Alkyl aryl ethers / Pyridines and derivatives / N-substituted imidazoles / Heteroaromatic compounds / Oxetanes / Oxacyclic compounds
show 4 more
Substituents
4-aminopiperidine / Alkyl aryl ether / Amine / Aminoquinoline / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Dialkyl ether
show 19 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
LQF7I567TQ
CAS number
670220-88-9
InChI Key
DYNHJHQFHQTFTP-UHFFFAOYSA-N
InChI
InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
IUPAC Name
1-(2-{5-[(3-methyloxetan-3-yl)methoxy]-1H-1,3-benzodiazol-1-yl}quinolin-8-yl)piperidin-4-amine
SMILES
CC1(COC2=CC=C3N(C=NC3=C2)C2=CC=C3C=CC=C(N4CCC(N)CC4)C3=N2)COC1

References

General References
Not Available
Human Metabolome Database
HMDB0250534
PubChem Compound
10366136
PubChem Substance
347828178
ChemSpider
8541584
BindingDB
185149
ChEBI
145365
ChEMBL
CHEMBL2105728
ZINC
ZINC000003820043
PDBe Ligand
6T2
Wikipedia
Crenolanib
PDB Entries
5lby / 6bqp / 6joi / 6joj

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentGIST With D842V Mutated PDGFRA Gene1
3Not Yet RecruitingTreatmentRelapsed Acute Myelogenous Leukemia (AML)1
3RecruitingTreatmentNewly Diagnosed FLT3 Mutated AML1
3RecruitingTreatmentRelapsed/Refractory Acute Myeloid Leukemia With FLT3 Activating Mutations1
3TerminatedTreatmentAcute Myeloid Leukemia1

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 Solubility0.0129 mg/mLALOGPS
logP4.06ALOGPS
logP3.28Chemaxon
logS-4.5ALOGPS
pKa (Strongest Basic)10.03Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area78.43 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity138.65 m3·mol-1Chemaxon
Polarizability49.86 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
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/MSsplash10-0006-0000900000-3df34e63291e4ce905f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-0000900000-e42bc10d5f69186b5ba9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ik9-0000900000-b761b8615e3aa11c16dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4u-6139500000-15f9d72ef98c20ce5bd3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-3006900000-1031261c0876a6581cec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0019500000-7c5e6445cc45e9535237
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]-208.58455
predicted
DeepCCS 1.0 (2019)
[M+H]+210.94255
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.03569
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:51 / Updated at December 13, 2022 10:46