A1BPC

(4P)-3-ethyl-4-[(4P)-4-[(4M)-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]benzamide

Created:2025-01-13
Last modified:  2025-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count0
Bond Count64
Aromatic Bond Count26
2D diagram of A1BPC
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(4P)-3-ethyl-4-[(4P)-4-[(4M)-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]-3-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]benzamide
SynonymsTas-116; Pimitespib; Jeselhy
Systematic Name (OpenEye OEToolkits)3-ethyl-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-yl-pyrazolo[3,4-b]pyridin-1-yl]benzamide
FormulaC25 H26 N8 O
Molecular Weight454.527
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Cn1cc(cn1)c1ncn(c1)c1ccnc2n(nc(C(C)C)c21)c1ccc(cc1CC)C(N)=O
SMILESCACTVS3.385CCc1cc(ccc1n2nc(C(C)C)c3c(ccnc23)n4cnc(c4)c5cnn(C)c5)C(N)=O
SMILESOpenEye OEToolkits3.1.0.0CCc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N
Canonical SMILESCACTVS3.385 CCc1cc(ccc1n2nc(C(C)C)c3c(ccnc23)n4cnc(c4)c5cnn(C)c5)C(N)=O
Canonical SMILESOpenEye OEToolkits3.1.0.0 CCc1cc(ccc1n2c3c(c(ccn3)n4cc(nc4)c5cnn(c5)C)c(n2)C(C)C)C(=O)N
InChIInChI1.06 InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)
InChIKeyInChI1.06 NVVPMZUGELHVMH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB14876 
NameTAS-116
Groups investigational
DescriptionTAS-116 is under investigation in clinical trial NCT02965885 (A Study of TAS-116 in Patients With Solid Tumors).
SynonymsTAS-116
Categories
  • Acids, Carbocyclic
  • Amides
  • Benzene Derivatives
  • Benzoates
CAS number1260533-36-5

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Heat shock protein HSP 90-betaMPEEVHHGEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDA...unknowninhibitor
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL3661115
PubChem 67501411
ChEMBL CHEMBL3661115
ChEBI CHEBI:233475