NAV

BMS-582949

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
3D
Similar Structures
Weight
Average: 406.4808
Monoisotopic: 406.211724106
Chemical Formula
C22H26N6O2
Synonyms
Not Available
External IDs
  • BMS 582949
  • BMS-582949
  • PS-540446
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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 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
PubChem Compound
10409068
PubChem Substance
347828897
ChemSpider
8584505
BindingDB
50327009
ChEMBL
CHEMBL1230065
ZINC
ZINC000036475284
PDBe Ligand
38P
PDB Entries
3mvl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentPsoriasis1
2CompletedTreatmentRheumatoid Arthritis1
2CompletedTreatmentVascular Diseases1
1CompletedTreatmentRheumatoid Arthritis1

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 Solubility0.0133 mg/mLALOGPS
logP2.74ALOGPS
logP3.35Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)13.94Chemaxon
pKa (Strongest Basic)-0.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.42 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity128.12 m3·mol-1Chemaxon
Polarizability45.74 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-0zfr-0009500000-9659d82bf84f694857cc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0015900000-0e6e143505128c15bda8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfs-1069100000-1b853b3f28933d217660
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zmi-0119100000-76e855b70f2029568aaa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06rt-0964200000-d4a67a90b16542417abe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udm-3139000000-d6fb5a636091f22a8d1d
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]-214.9371673
predicted
DarkChem Lite v0.1.0
[M-H]-196.2848
predicted
DeepCCS 1.0 (2019)
[M+H]+215.4191673
predicted
DarkChem Lite v0.1.0
[M+H]+198.64279
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.1277673
predicted
DarkChem Lite v0.1.0
[M+Na]+205.37791
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:40 / Updated at June 12, 2020 16:53