Details of the Drug

General Information of Drug (ID: DMBQIEF)

Drug Name
BX-517
Synonyms
BX517; BX-517; 850717-64-5; UNII-SYV8VN8W5K; SYV8VN8W5K; pdk-1 inhibitors; BX517(PDK1 inhibitor2); Indolinone based inhibitor, 4i; SCHEMBL5567818; CHEMBL228654; 5-Ureido-3-(1-(pyrrol-2-yl)ethylidene)indolin-2-one; BDBM17004; MolPort-046-033-615; BCP16225; EX-A2243; ZINC14962724; AKOS032945106; CS-6066; Urea, N-(2,3-dihydro-2-oxo-3-((3Z)-1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-yl)-; Urea, N-(2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-yl)-; Urea, (2,3-dihydro-2-oxo-3-(1-(1H-pyrrol-2-yl)ethylidene)-1H-indol-5-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 282.3
Topological Polar Surface Area (xlogp) 0.9
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H14N4O2
IUPAC Name
[(3Z)-2-oxo-3-[1-(1H-pyrrol-2-yl)ethylidene]-1H-indol-5-yl]urea
Canonical SMILES
C/C(=C/1\\C2=C(C=CC(=C2)NC(=O)N)NC1=O)/C3=CC=CN3
InChI
InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-7,17H,1H3,(H,19,20)(H3,16,18,21)/b13-8-
InChIKey
DFURSNCTQGJRRX-JYRVWZFOSA-N
Cross-matching ID
PubChem CID
11161844
CAS Number
946843-63-6
TTD ID
D0L5AB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PDK-1 messenger RNA (PDK-1 mRNA) TTYMGWX PDPK1_HUMAN Inhibitor [1]
RAC-alpha serine/threonine-protein kinase (AKT1) TTWTSCV AKT1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
RAC-alpha serine/threonine-protein kinase (AKT1) DTT AKT1 2.63E-29 0.65 1.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Indolinone based phosphoinositide-dependent kinase-1 (PDK1) inhibitors. Part 1: design, synthesis and biological activity. Bioorg Med Chem Lett. 2007 Jul 15;17(14):3814-8.
2 Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: protein structure-guided design and SAR. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1353-7.
3 US patent application no. 6,124,272, Antisense modulation of PDK-1 expression.
4 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5 A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
6 Pre-clinical and Clinical Safety Studies of CMX-2043: a cytoprotective lipoic acid analogue for ischaemia-reperfusion injury. Basic Clin Pharmacol Toxicol. 2014 Nov;115(5):456-64.
7 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8 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. (Target id: 1479).
9 CenterWatch. Drugs in Clinical Trials Database. CenterWatch. 2008.