NAV

Orantinib

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

Identification

Generic Name
Orantinib
DrugBank Accession Number
DB12072
Background

Orantinib has been used in trials studying the treatment of Lung Cancer, Breast Cancer, Kidney Cancer, Gastric Cancer, and Prostate Cancer, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 310.3471
Monoisotopic: 310.131742452
Chemical Formula
C18H18N2O3
Synonyms
  • Orantinib
  • Orantinibum
External IDs
  • NSC-702827
  • SU 6668
  • SU-6668
  • SU6668
  • TSU-68
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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

Hover over products below to view reaction partners

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.
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 indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Indolines
Direct Parent
Indolines
Alternative Parents
Substituted pyrroles / Benzenoids / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 3 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative / Dihydroindole / Heteroaromatic compound / Hydrocarbon derivative
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9RL37ZZ665
CAS number
252916-29-3
InChI Key
NHFDRBXTEDBWCZ-ZROIWOOFSA-N
InChI
InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
IUPAC Name
3-(2,4-dimethyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid
SMILES
CC1=C(CCC(O)=O)C(C)=C(N1)\C=C1/C(=O)NC2=CC=CC=C12

References

General References
Not Available
PubChem Compound
5329099
PubChem Substance
347828381
ChemSpider
4486261
BindingDB
4811
ChEMBL
CHEMBL274654
ZINC
ZINC000003834032
PDBe Ligand
SU6
PDB Entries
4jlc / 5yvc

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentHepatocellular Carcinoma1
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
1Unknown StatusTreatmentBreast Cancer / Colorectal Cancer / Gastric Cancer / Lung Cancer / Multiple Myeloma and Plasma Cell Neoplasm / Pancreatic Cancer / Prostate Cancer / Renal Cancer1
1, 2CompletedTreatmentHepatocellular Carcinoma1

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 Solubility0.202 mg/mLALOGPS
logP2.22ALOGPS
logP3.06Chemaxon
logS-3.2ALOGPS
pKa (Strongest Acidic)4.18Chemaxon
pKa (Strongest Basic)-2.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area82.19 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity90.47 m3·mol-1Chemaxon
Polarizability34.37 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/MSsplash10-03fu-0096000000-e3b4f15c1193f1c5a203
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0019000000-b59dd2f503562c08b91d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0hfy-0090000000-f0dda3349fb6ba5a6453
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-0094000000-5702f00ccdaa7c6c3ad8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7k-0390000000-c6ea574cea5aa272f97f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-4490000000-6c20411d1a7e469dcdb6
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]-175.54681
predicted
DeepCCS 1.0 (2019)
[M+H]+177.9319
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.80095
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:18 / Updated at February 21, 2021 18:53