This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- BMS-582949
- DrugBank Accession Number
- DB12696
- Background
BMS-582949 has been investigated for the treatment of Psoriasis.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for BMS-582949 (DB12696)
- Weight
- Average: 406.4808
Monoisotopic: 406.211724106 - Chemical Formula
- C22H26N6O2
- Synonyms
- Not Available
- External IDs
- BMS 582949
- BMS-582949
- PS-540446
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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 aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Aminobenzoic acids and derivatives
- Alternative Parents
- Benzamides / Pyrrolo[2,1-f][1,2,4]triazines / p-Toluamides / Pyrrole carboxamides / Benzoyl derivatives / Aniline and substituted anilines / Imidolactams / 1,2,4-triazines / Substituted pyrroles / Heteroaromatic compounds show 7 more
- Substituents
- 1,2,4-triazine / Amine / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Benzamide / Benzoyl / Carboxamide group / Carboxylic acid derivative show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- CR743OME9E
- CAS number
- 623152-17-0
- InChI Key
- GDTQLZHHDRRBEB-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H26N6O2/c1-4-9-23-22(30)17-11-28-19(14(17)3)20(24-12-25-28)27-18-10-15(6-5-13(18)2)21(29)26-16-7-8-16/h5-6,10-12,16H,4,7-9H2,1-3H3,(H,23,30)(H,26,29)(H,24,25,27)
- IUPAC Name
- 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
- SMILES
- CCCNC(=O)C1=CN2N=CN=C(NC3=CC(=CC=C3C)C(=O)NC3CC3)C2=C1C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10409068
- PubChem Substance
- 347828897
- ChemSpider
- 8584505
- BindingDB
- 50327009
- ChEMBL
- CHEMBL1230065
- ZINC
- ZINC000036475284
- PDBe Ligand
- 38P
- PDB Entries
- 3mvl
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Psoriasis (PsO) 1 2 Completed Treatment Rheumatoid Arthritis 1 2 Completed Treatment Vascular Diseases 1 1 Completed Treatment Rheumatoid Arthritis 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 0.0133 mg/mL ALOGPS logP 2.74 ALOGPS logP 3.35 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 13.94 Chemaxon pKa (Strongest Basic) -0.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 100.42 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 128.12 m3·mol-1 Chemaxon Polarizability 45.74 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 20, 2016 23:40 / Updated at June 12, 2020 16:53