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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

282.3

Logarithm of the Partition Coefficient (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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.