Brivanib alaninate

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
Brivanib alaninate
Accession Number
DB11865
Type
Small Molecule
Groups
Investigational
Description

Brivanib alaninate has been investigated for the treatment of Colorectal Cancer.

Structure
Thumb
Synonyms
Not Available
External IDs
BMS-582664 / BMS-582664-02
Active Moieties
NameKindUNIICASInChI Key
BrivanibprodrugDDU33B674I649735-46-6WCWUXEGQKLTGDX-LLVKDONJSA-N
Categories
UNII
U2Y5OFN795
CAS number
649735-63-7
Weight
Average: 441.463
Monoisotopic: 441.181232436
Chemical Formula
C22H24FN5O4
InChI Key
LTEJRLHKIYCEOX-OCCSQVGLSA-N
InChI
InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
IUPAC Name
(2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl (2S)-2-aminopropanoate
SMILES
C[C@H](COC1=CN2N=CN=C(OC3=CC=C4NC(C)=CC4=C3F)C2=C1C)OC(=O)[C@H](C)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
11154925
PubChem Substance
347828203
ChemSpider
9330033
ChEMBL
CHEMBL270995
Wikipedia
Brivanib_alaninate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceHepatocellular,Carcinoma1
1CompletedTreatmentCancer, Advanced1
1CompletedTreatmentGastro-Intestinal Cancer1
1CompletedTreatmentHepatocellular,Carcinoma1
1CompletedTreatmentNeoplasms Metastasis / Tumors1
1CompletedTreatmentTumors2
1CompletedTreatmentTumors, Solid1
1TerminatedTreatmentNeoplasms, Gastrointestinal1
2CompletedTreatmentAdenocarcinoma of the Cervix / Adenosquamous carcinoma of the cervix / Cervical Cancers / Cervical Squamous Cell Carcinoma, Not Otherwise Specified / Persistent Disease / Recurrent Cervical Carcinoma1
2CompletedTreatmentAdvanced Non-Small Cell Lung Cancer / Gastric/Esophageal Adenocarcinoma / Pancreatic Cancer Including Ampulla of Vater / Soft Tissue Sarcoma (STS) / Transitional Cell Carcinoma1
2CompletedTreatmentEndometrial Adenocarcinomas / Endometrial Clear Cell Adenocarcinoma / Endometrial Mixed Adenocarcinoma / Endometrial Mucinous Adenocarcinoma / Endometrial Serous Adenocarcinoma / Endometrial Squamous Cell Carcinoma / Endometrial Transitional Cell Carcinoma / Endometrial Undifferentiated Carcinoma / Recurrent Uterine Corpus Carcinoma1
2CompletedTreatmentHepatocellular Carcinoma (HCC)1
2CompletedTreatmentMale and Female Subjects 18 Years of Age and Older With Metastatic Renal Cell Carcinoma. Eligible Patients Must Have Undergone and Failed Prior Treatment / Renal Cell Adenocarcinoma1
2TerminatedTreatmentColorectal Adenocarcinoma / Colorectal Cancers1
3CompletedTreatmentColorectal Cancers1
3CompletedTreatmentHepato Cellular Carcinoma (HCC)1
3CompletedTreatmentHepatocellular,Carcinoma1
3TerminatedTreatmentHepatocellular,Carcinoma1
3TerminatedTreatmentLiver Cancer1

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 Solubility0.0127 mg/mLALOGPS
logP2.45ALOGPS
logP3.5ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)16.59ChemAxon
pKa (Strongest Basic)7.34ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area116.76 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity127.03 m3·mol-1ChemAxon
Polarizability45.37 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 alpha amino acid esters. These are ester derivatives of alpha amino acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acid esters
Alternative Parents
Alanine and derivatives / Diarylethers / Pyrrolo[2,1-f][1,2,4]triazines / Indoles / Phenol ethers / Alkyl aryl ethers / Substituted pyrroles / 1,2,4-triazines / Aryl fluorides / Heteroaromatic compounds
show 8 more
Substituents
Alpha-amino acid ester / Diaryl ether / Alanine or derivatives / Pyrrolo[2,1-f][1,2,4]triazine / Indole / Indole or derivatives / Phenol ether / Alkyl aryl ether / Aryl fluoride / Aryl halide
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:55 / Updated on June 04, 2019 07:28