BMS-599626

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

Identification

Generic Name
BMS-599626
DrugBank Accession Number
DB12318
Background

BMS-599626 has been used in trials studying the treatment of Cancer, Metastases, and HER2 or EGFR Expressing Advanced Solid Malignancies.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 530.564
Monoisotopic: 530.219014924
Chemical Formula
C27H27FN8O3
Synonyms
Not Available
External IDs
  • AC-480
  • AC480

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 indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrazoles
Sub Class
Indazoles
Direct Parent
Indazoles
Alternative Parents
Pyrrolo[2,1-f][1,2,4]triazines / Fluorobenzenes / Substituted pyrroles / 1,2,4-triazines / Aryl fluorides / Morpholines / Imidolactams / Pyrazoles / Carbamate esters / Heteroaromatic compounds
show 10 more
Substituents
1,2,4-triazine / Amine / Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Benzopyrazole / Carbamic acid ester
show 29 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
2252724U5N
CAS number
714971-09-2
InChI Key
LUJZZYWHBDHDQX-QFIPXVFZSA-N
InChI
InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
IUPAC Name
[(3S)-morpholin-3-yl]methyl N-[4-({1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILES
CC1=C2N(C=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2NC1=CC=C2N(CC3=CC=CC(F)=C3)N=CC2=C1

References

General References
Not Available
PubChem Compound
10437018
PubChem Substance
347828581
ChemSpider
8612442
BindingDB
50333373
ChEMBL
CHEMBL1645462
ZINC
ZINC000006717782

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentCancer / Metastatic Cancer1
1CompletedTreatmentGlioma1
1CompletedTreatmentHER2 or EGFR Expressing Advanced Solid Malignancies1

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 Solubility0.0129 mg/mLALOGPS
logP2.69ALOGPS
logP3.99Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)12.24Chemaxon
pKa (Strongest Basic)7.49Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area119.63 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity166.66 m3·mol-1Chemaxon
Polarizability55.74 Å3Chemaxon
Number of Rings6Chemaxon
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/MSsplash10-001i-0200090000-f459fe2f180b19848499
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ri-0408490000-efc0d55ae9ec76a703cc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0100290000-4680f261905179f73f17
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0019-0006900000-9dc1bf2b76a15b21738a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w29-3521690000-60b9832698d15fc87f9d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0914-9303610000-49d934104f381446991c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.5614
predicted
DeepCCS 1.0 (2019)
[M+H]+206.95695
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.86949
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 21:56 / Updated at June 12, 2020 16:53