NAV

Brivanib alaninate

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

Identification

Generic Name
Brivanib alaninate
DrugBank Accession Number
DB11865
Background

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

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 441.463
Monoisotopic: 441.181232436
Chemical Formula
C22H24FN5O4
Synonyms
  • Brivanib alaninate
External IDs
  • BMS-582664
  • BMS-582664-02
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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
Not Available

Interactions

Drug Interactions
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

Products

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Active Moieties
NameKindUNIICASInChI Key
BrivanibprodrugDDU33B674I649735-46-6WCWUXEGQKLTGDX-LLVKDONJSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1,2,4-triazine / Alanine or derivatives / Alkyl aryl ether / Alpha-amino acid ester / Amine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Benzenoid
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
U2Y5OFN795
CAS number
649735-63-7
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

References

General References
Not Available
PubChem Compound
11154925
PubChem Substance
347828203
ChemSpider
9330033
ChEMBL
CHEMBL270995
ZINC
ZINC000029134440
Wikipedia
Brivanib_alaninate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentColorectal Cancer1
3CompletedTreatmentHepatocellular Carcinoma2
3CompletedTreatmentLiver Cancer1
3TerminatedTreatmentHepatocellular Carcinoma1
2CompletedTreatmentAdvanced Non-Small Cell Lung Cancer (NSCLC) / Gastric/Esophageal Adenocarcinoma / Pancreatic Cancer Including Ampulla of Vater / Soft Tissue Sarcoma / Transitional Cell 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 Solubility0.0127 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/MSsplash10-0uk9-1009000000-ab983589b642e80819fc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9001000000-10e42d71ad016131fa9f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-5019000000-140a5e2bfcb2e77f4b45
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w90-5009000000-76e3bcb8c3836f6d8b4e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9348100000-2e579229482d01c22605
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-114l-3429100000-7cb2f2e79dce84b2d403
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]-205.31639
predicted
DeepCCS 1.0 (2019)
[M+H]+207.71196
predicted
DeepCCS 1.0 (2019)
[M+Na]+213.63315
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:55 / Updated at January 14, 2023 19:03