NAV

BMS-690514

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

Identification

Generic Name
BMS-690514
DrugBank Accession Number
DB11665
Background

BMS-690514 has been investigated for the treatment of Breast Cancer.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 368.441
Monoisotopic: 368.196074037
Chemical Formula
C19H24N6O2
Synonyms
Not Available
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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrrolo[2,1-f][1,2,4]triazines. These are aromatic heterocyclic compounds containing a pyrrolo[2,1-f][1,2,4]triazine ring system. Pyrrolo[2,1-f][1,2,4]triazine consists of a 1,2,4-triazine ring fused to and sharing the N2-atom with a pyrrole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolotriazines
Sub Class
Pyrrolo[2,1-f][1,2,4]triazines
Direct Parent
Pyrrolo[2,1-f][1,2,4]triazines
Alternative Parents
Methoxyanilines / Phenoxy compounds / Methoxybenzenes / Anisoles / Aralkylamines / Aminopiperidines / Alkyl aryl ethers / Substituted pyrroles / 1,2,4-triazines / Imidolactams
show 7 more
Substituents
1,2,4-triazine / 1,2-aminoalcohol / 4-aminopiperidine / Alcohol / Alkyl aryl ether / Amine / Aniline or substituted anilines / Anisole / Aralkylamine / Aromatic heteropolycyclic compound
show 25 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
VKU5X213Q7
CAS number
859853-30-8
InChI Key
CSGQVNMSRKWUSH-IAGOWNOFSA-N
InChI
InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
IUPAC Name
(3R,4R)-4-amino-1-({4-[(3-methoxyphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl}methyl)piperidin-3-ol
SMILES
COC1=CC=CC(NC2=NC=NN3C=CC(CN4CC[C@@H](N)[C@H](O)C4)=C23)=C1

References

General References
Not Available
PubChem Compound
11349170
PubChem Substance
347828034
ChemSpider
9524108
BindingDB
185148
ChEMBL
CHEMBL3545396
ZINC
ZINC000043152599

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentBreast Cancer1
2CompletedTreatmentNon-Small Cell Lung Cancer (NSCLC)1
2CompletedTreatmentNon-Small Cell Lung Carcinoma1
1CompletedTreatmentCancer3
1CompletedTreatmentCancer (Solid Tumors)1

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 Solubility0.306 mg/mLALOGPS
logP1ALOGPS
logP1.14Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)14.09Chemaxon
pKa (Strongest Basic)9.51Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.94 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity115.08 m3·mol-1Chemaxon
Polarizability39.55 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-014i-0009000000-02fe36d2aadfbe1844f4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0059000000-cef530e083a9dbd4f9a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0009000000-005a94f605035de4a789
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-0096000000-5cc56b17a5026cc6ad64
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gk9-0389000000-1b423b60cb9fc8cb2dbc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0mqc-0339000000-b6d5a28828f642511e96
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]-201.619384
predicted
DarkChem Lite v0.1.0
[M-H]-195.04276
predicted
DeepCCS 1.0 (2019)
[M+H]+202.121084
predicted
DarkChem Lite v0.1.0
[M+H]+197.40077
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.694984
predicted
DarkChem Lite v0.1.0
[M+Na]+203.63228
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 20:38 / Updated at June 12, 2020 16:53