Ifupinostat

Details

Stereochemistry	ACHIRAL
Molecular Formula	C23H25N9O3S
Molecular Weight	507.568
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CNC1=NC=C(C=C1)C2=NC(N3CCOCC3)=C4SC(CN(C)C5=NC=C(C=N5)C(=O)NO)=CC4=N2

InChI

InChIKey=TWJZFXHSPBBPNI-UHFFFAOYSA-N

InChI=1S/C23H25N9O3S/c1-24-18-4-3-14(10-25-18)20-28-17-9-16(36-19(17)21(29-20)32-5-7-35-8-6-32)13-31(2)23-26-11-15(12-27-23)22(33)30-34/h3-4,9-12,34H,5-8,13H2,1-2H3,(H,24,25)(H,30,33)

HIDE SMILES / InChI

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
PI3-kinase p110-alpha subunit 41 Target ID: CHEMBL4005 Sources: https://patents.google.com/patent/US20120088764A1 \| https://www.ncbi.nlm.nih.gov/pubmed/29530244	Inhibitor 8504		0.1 µM [IC50]
Histone deacetylase 20 Target ID: CHEMBL2093865 Sources: https://patents.google.com/patent/US20120088764A1 \| https://www.ncbi.nlm.nih.gov/pubmed/29530244	Inhibitor 8504		0.1 µM [IC50]

PubMed

Title	Date	PubMed
Retraction notice to "BEBT-908: A novel potent PI3K/HDAC inhibitor against diffuse large B-cell lymphoma" [Biochem. Biophys. Res. Commun. 491 (2017) 939-945].	2018-03-18	29530244

Name

Type

Language

Ifupinostat

Official Name

English

BEBT-908 FREE BASE

Preferred Name

English

BEBT908 FREE BASE

Code

English

ifupinostat [INN]

Common Name

English

5-PYRIMIDINECARBOXAMIDE, N-HYDROXY-2-(METHYL((2-(6-(METHYLAMINO)-3-PYRIDINYL)-4-(4-MORPHOLINYL)THIENO(3,2-D)PYRIMIDIN-6-YL)METHYL)AMINO)-

Systematic Name

English

N-HYDROXY-2-(METHYL((2-(6-(METHYLAMINO)-3-PYRIDINYL)-4-(4-MORPHOLINYL)THIENO(3,2-D)PYRIMIDIN-6-YL)METHYL)AMINO)-5-PYRIMIDINECARBOXAMIDE

Systematic Name

English

Code System Code Type Description

PUBCHEM

59474330