BMS-582949

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

Identification

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Name
BMS-582949
Accession Number
DB12696
Type
Small Molecule
Groups
Investigational
Description

BMS-582949 has been investigated for the treatment of Psoriasis.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
CR743OME9E
CAS number
623152-17-0
Weight
Average: 406.4808
Monoisotopic: 406.211724106
Chemical Formula
C22H26N6O2
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-(cyclopropyl-C-hydroxycarbonimidoyl)-2-methylphenyl]imino}-5-methyl-N-propyl-1H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboximidic acid
SMILES
CCCN=C(O)C1=CN2NC=NC(=NC3=C(C)C=CC(=C3)C(O)=NC3CC3)C2=C1C

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10409068
PubChem Substance
347828897
ChemSpider
8584505
BindingDB
50327009
ChEMBL
CHEMBL1230065
HET
38P
PDB Entries
3mvl

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentRheumatoid Arthritis1
2CompletedTreatmentPsoriasis1
2CompletedTreatmentRheumatoid Arthritis, NOS1
2CompletedTreatmentVascular Diseases1

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 Solubility0.0923 mg/mLALOGPS
logP2.61ALOGPS
logP3.61ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)7.44ChemAxon
pKa (Strongest Basic)5.1ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area106.86 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity131.64 m3·mol-1ChemAxon
Polarizability46.25 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aminobenzoic acid or derivatives / Benzamide / Pyrrolo[2,1-f][1,2,4]triazine / P-toluamide / Toluamide / Pyrrolotriazine / Benzoyl / Pyrrole-3-carboxamide / Pyrrole-3-carboxylic acid or derivatives / Aniline or substituted anilines
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 17:40 / Updated on June 04, 2019 07:41