NAV

BMS-777607

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

Identification

Generic Name
BMS-777607
DrugBank Accession Number
DB12064
Background

BMS-777607 has been investigated for the basic science of Malignant Solid Tumour.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 512.893
Monoisotopic: 512.106289233
Chemical Formula
C25H19ClF2N4O4
Synonyms
Not Available
External IDs
  • ASLAN002
  • BMS 777607
  • BMS 817378
  • BMS-777607
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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 aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Aromatic anilides
Alternative Parents
Diarylethers / Nicotinamides / Phenol ethers / Phenoxy compounds / Alkyl aryl ethers / Pyridinones / Aminopyridines and derivatives / Fluorobenzenes / Dihydropyridines / Aryl chlorides
show 15 more
Substituents
Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyridine / Aromatic anilide / Aromatic heteromonocyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle
show 32 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
A3MMS6HDO1
CAS number
1025720-94-8
InChI Key
VNBRGSXVFBYQNN-UHFFFAOYSA-N
InChI
InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)
IUPAC Name
N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
SMILES
CCOC1=C(C(=O)NC2=CC=C(OC3=C(Cl)C(N)=NC=C3)C(F)=C2)C(=O)N(C=C1)C1=CC=C(F)C=C1

References

General References
Not Available
PubChem Compound
24794418
PubChem Substance
347828373
ChemSpider
21437043
BindingDB
28031
ChEBI
91409
ChEMBL
CHEMBL460702
ZINC
ZINC000039716080
PDBe Ligand
353
PDB Entries
3f82 / 6sdd

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedBasic ScienceMalignant Solid Neoplasms1
1WithdrawnTreatmentAdvanced Solid Tumors1
1, 2CompletedTreatmentAdvanced Solid Tumors1

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 Solubility0.00142 mg/mLALOGPS
logP4.46ALOGPS
logP3.93Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)12.82Chemaxon
pKa (Strongest Basic)5.97Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area106.78 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity132.8 m3·mol-1Chemaxon
Polarizability49.23 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-03di-0020090000-64ad8ec635d06673044a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0050950000-64d40c1b557d01df3d8b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0090340000-fad1438c0b4d47e6e71e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0020900000-c6e6f7fcaa24683cbc7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-1290110000-caa21671a66190d2737a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052o-6104900000-bfd3e401966b7771614a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.9175
predicted
DeepCCS 1.0 (2019)
[M+H]+216.31306
predicted
DeepCCS 1.0 (2019)
[M+Na]+222.2256
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:17 / Updated at June 12, 2020 16:53