Details of the Drug

General Information of Drug (ID: DMGYXFP)

Drug Name
BMS-582949
Synonyms
BMS-582949; 623152-17-0; BMS 582949; UNII-CR743OME9E; BMS582949; CR743OME9E; PS540446; CHEMBL1230065; PS-540446; 4-{[5-(cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide; 3mvl; SCHEMBL254996; GTPL7838; DTXSID90211380; MolPort-044-560-326; EX-A1265; BCP14356; ZINC36475284; s8124; BDBM50327009; AKOS030573299; DB12696; Pyrrolo(2,1-f)(1,2,4)triazine-6-carboxamide, 4-((5-((cyclopropylamino)carbonyl)-2-methylphenyl)amino)-5-methyl-n-propyl-; PS540446; BMS582949 free base; PS 540446
Indication
Disease Entry ICD 11 Status REF
Atherosclerosis BD40 Phase 2 [1]
Psoriasis vulgaris EA90 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 406.5
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H26N6O2
IUPAC Name
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Canonical SMILES
CCCNC(=O)C1=CN2C(=C1C)C(=NC=N2)NC3=C(C=CC(=C3)C(=O)NC4CC4)C
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)
InChIKey
GDTQLZHHDRRBEB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10409068
ChEBI ID
CHEMBL1230065
CAS Number
623152-17-0
UNII
CR743OME9E
DrugBank ID
DB12696
TTD ID
D0Q0AP
VARIDT ID
DR00802
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase unspecific (PK) TTGFK5X NOUNIPROTAC Modulator [2]
Stress-activated protein kinase (p38) TTWELHI NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7838).
2 Synthesis and evaluation of carbamoylmethylene linked prodrugs of BMS-582949, a clinical p38alpha inhibitor. Bioorg Med Chem Lett. 2013 May 15;23(10):3028-33.