Details of the Drug

General Information of Drug (ID: DMXD93K)

Drug Name
ARRY-614
Synonyms
Pexmetinib; 945614-12-0; ARRY-614; Pexmetinib (ARRY-614); UNII-3750D0U8B5; 3750D0U8B5; Pexmetinib [INN]; Pexmetinib;ARRY-614; Pexmetinib(ARRY-614); ARRY614; SCHEMBL379035; GTPL9917; MolPort-039-193-822; LNMRSSIMGCDUTP-UHFFFAOYSA-N; BCP28410; EX-A1421; s7799; ZINC41747181; AKOS032945154; SB16914; Urea, N-(3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl)-N'-((5-fluoro-2-((1-(2-hydroxyethyl)-1H-indazol-5-yl)oxy)phenyl)methyl)-
Indication
Disease Entry ICD 11 Status REF
Arthritis FA20 Discontinued in Phase 1 [1]
Myelodysplastic syndrome 2A37 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 556.6
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C31H33FN6O3
IUPAC Name
1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]methyl]urea
Canonical SMILES
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NCC3=C(C=CC(=C3)F)OC4=CC5=C(C=C4)N(N=C5)CCO
InChI
InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)
InChIKey
LNMRSSIMGCDUTP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24765037
ChEBI ID
CHEMBL3991932
CAS Number
945614-12-0
UNII
3750D0U8B5
DrugBank ID
DB16294
TTD ID
D0ML0L
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiopoietin 1 receptor (TEK) TT9VGXW TIE2_HUMAN Modulator [2]
Stress-activated protein kinase (p38) TTWELHI NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800026289)
2 Cmpany report (Arraybiopharma)