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]
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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)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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
CAS Number: 623152-17-0
DrugBank ID: DB12696
TTD ID: D0Q0AP
VARIDT ID: DR00802

Repurposed Drugs (RPD)

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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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Serine protease HTRA1 (HTRA1)	OTR8ACBF	HTRA1_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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.
3	Inorganic arsenic exposure promotes malignant progression by HDAC6-mediated down-regulation of HTRA1. J Appl Toxicol. 2023 Aug;43(8):1214-1224. doi: 10.1002/jat.4457. Epub 2023 Mar 11.