Orantinib

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
Orantinib
Accession Number
DB12072
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
  • Orantinib
External IDs
NSC-702827 / SU-6668 / TSU-68
Categories
UNII
9RL37ZZ665
CAS number
252916-29-3
Weight
Average: 310.3471
Monoisotopic: 310.131742452
Chemical Formula
C18H18N2O3
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-(5-{[(3Z)-2-hydroxy-3H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid
SMILES
[H]\C(C1=C(C)C(CCC(O)=O)=C(C)N1)=C1\C(O)=NC2=CC=CC=C12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Additional Data Available
Adverse Effects

Comprehensive structured data on known drug adverse effects with statistical prevalence. MedDRA and ICD10 ids are provided for adverse effect conditions and symptoms.

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
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
5329099
PubChem Substance
347828381
ChemSpider
4486261
BindingDB
4811
ChEMBL
CHEMBL274654
HET
SU6
PDB Entries
4jlc / 5yvc

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentUnspecified Adult Solid Tumor, Protocol Specific1
1Unknown StatusTreatmentCancer, Breast / Colorectal Cancers / Lung Cancers / Malignant Neoplasm of Pancreas / Malignant Neoplasm of Stomach / Multiple Myeloma and Plasma Cell Neoplasm / Prostate Cancer / Renal Cancers1
1, 2CompletedTreatmentHepatocellular,Carcinoma1
3TerminatedTreatmentHepatocellular,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 Solubility0.0372 mg/mLALOGPS
logP2.56ALOGPS
logP2.67ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)-0.53ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area85.68 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.22 m3·mol-1ChemAxon
Polarizability34.57 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 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
Dihydroindole / Substituted pyrrole / Benzenoid / Pyrrole / Heteroaromatic compound / Secondary carboxylic acid amide / Lactam / Carboxamide group / Azacycle / Monocarboxylic acid or derivatives
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:18 / Updated on May 01, 2019 11:22