BMS-599626
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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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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 10437018
- PubChem Substance
- 347828581
- ChemSpider
- 8612442
- BindingDB
- 50333373
- ChEMBL
- CHEMBL1645462
- ZINC
- ZINC000006717782
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Cancer / Metastatic Cancer 1 1 Completed Treatment Glioma 1 1 Completed Treatment HER2 or EGFR Expressing Advanced Solid Malignancies 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
Property Value Source Water Solubility 0.0129 mg/mL ALOGPS logP 2.69 ALOGPS logP 3.99 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 12.24 Chemaxon pKa (Strongest Basic) 7.49 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 119.63 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 166.66 m3·mol-1 Chemaxon Polarizability 55.74 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 204.5614 predictedDeepCCS 1.0 (2019) [M+H]+ 206.95695 predictedDeepCCS 1.0 (2019) [M+Na]+ 212.86949 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:56 / Updated at June 12, 2020 16:53