Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Products

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Product Ingredients

Ingredient	UNII	CAS	InChI Key
Ruboxistaurin hydrochloride	6496V4OCZN	169939-93-9	NYQIEYDJYFVLPO-FERBBOLQSA-N
Ruboxistaurin mesylate	6V860VW8AO	192050-59-2	DUHQBKLTAVUXFF-FERBBOLQSA-N

Chemical Identifiers

UNII: 721809WQCP
CAS number: 169939-94-0
InChI Key: ZCBUQCWBWNUWSU-SFHVURJKSA-N
InChI: InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
IUPAC Name: (18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.1^{7,14}.0^{2,6}.0^{8,13}.0^{22,27}]nonacosa-1(28),2(6),7(29),8(13),9,11,22(27),23,25-nonaene-3,5-dione
SMILES: CN(C)C[C@@H]1CCN2C=C(C3=C2C=CC=C3)C2=C(C(=O)NC2=O)C2=CN(CCO1)C1=C2C=CC=C1

References

General References

Not Available

External Links

PubChem Compound: 153999
PubChem Substance: 347828175
ChemSpider: 135727
BindingDB: 50128281
ChEMBL: CHEMBL91829
ZINC: ZINC000003812168
PDBe Ligand: LY4
Wikipedia: Ruboxistaurin

PDB Entries

1uu3 / 2j2i

Clinical Trials

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Phase	Status	Purpose	Conditions	Count	Start Date	Why Stopped	100+ additional columns
Unlock 175K+ rows when you subscribe.View sample data
3	Completed	Treatment	Diabetes Mellitus, Insulin Dependent / Diabetes Mellitus, Noninsulin Dependent / Diabetic Neuropathies	2	somestatus	stop reason	just information to hide
3	Completed	Treatment	Diabetes Mellitus / Diabetic Neuropathies	1	somestatus	stop reason	just information to hide
3	Completed	Treatment	Diabetic Macular Edema (DME)	1	somestatus	stop reason	just information to hide
3	Completed	Treatment	Diabetic Retinopathy (DR)	3	somestatus	stop reason	just information to hide
3	Completed	Treatment	Type 1 Diabetes Mellitus	1	somestatus	stop reason	just information to hide

Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Not Available

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0475 mg/mL	ALOGPS
logP	3.66	ALOGPS
logP	2.98	Chemaxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.76	Chemaxon
pKa (Strongest Basic)	8.75	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	68.5 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	135.85 m³·mol^-1	Chemaxon
Polarizability	51.16 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Not Available

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-53451b5799b2a1ea4edc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-7000900000-02e8f7ce1cbaa65ef2d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-ee2fe5b11d5549166be8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-7b2afa13bd81fb2fa037
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-2009600000-3d7bc226718349fee000
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fu-2005900000-7cf6bb44154893667b42
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	222.427363	predicted	DarkChem Lite v0.1.0
[M-H]-	200.79472	predicted	DeepCCS 1.0 (2019)
[M+H]+	221.919263	predicted	DarkChem Lite v0.1.0
[M+H]+	203.19029	predicted	DeepCCS 1.0 (2019)
[M+Na]+	221.723563	predicted	DarkChem Lite v0.1.0
[M+Na]+	209.66347	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Peptide deformylase, mitochondrial

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Inhibitor

General Function: Removes the formyl group from the N-terminal Met of newly synthesized proteins
Specific Function: metal ion binding
Gene Name: PDF
Uniprot ID: Q9HBH1
Uniprot Name: Peptide deformylase, mitochondrial
Molecular Weight: 27013.25 Da

References

Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Details2. Protein kinase C beta type

Kind: Protein
Organism: Humans
Pharmacological action: Yes
Actions: Inhibitor

General Function: Calcium-activated, phospholipid- and diacylglycerol (DAG)-dependent serine/threonine-protein kinase involved in various cellular processes such as regulation of the B-cell receptor (BCR) signalosome, oxidative stress-induced apoptosis, androgen receptor-dependent transcription regulation, insulin signaling and endothelial cells proliferation. Plays a key role in B-cell activation by regulating BCR-induced NF-kappa-B activation. Mediates the activation of the canonical NF-kappa-B pathway (NFKB1) by direct phosphorylation of CARD11/CARMA1 at 'Ser-559', 'Ser-644' and 'Ser-652'. Phosphorylation induces CARD11/CARMA1 association with lipid rafts and recruitment of the BCL10-MALT1 complex as well as MAP3K7/TAK1, which then activates IKK complex, resulting in nuclear translocation and activation of NFKB1. Plays a direct role in the negative feedback regulation of the BCR signaling, by down-modulating BTK function via direct phosphorylation of BTK at 'Ser-180', which results in the alteration of BTK plasma membrane localization and in turn inhibition of BTK activity (PubMed:11598012). Involved in apoptosis following oxidative damage: in case of oxidative conditions, specifically phosphorylates 'Ser-36' of isoform p66Shc of SHC1, leading to mitochondrial accumulation of p66Shc, where p66Shc acts as a reactive oxygen species producer. Acts as a coactivator of androgen receptor (AR)-dependent transcription, by being recruited to AR target genes and specifically mediating phosphorylation of 'Thr-6' of histone H3 (H3T6ph), a specific tag for epigenetic transcriptional activation that prevents demethylation of histone H3 'Lys-4' (H3K4me) by LSD1/KDM1A (PubMed:20228790). In insulin signaling, may function downstream of IRS1 in muscle cells and mediate insulin-dependent DNA synthesis through the RAF1-MAPK/ERK signaling cascade. Participates in the regulation of glucose transport in adipocytes by negatively modulating the insulin-stimulated translocation of the glucose transporter SLC2A4/GLUT4. Phosphorylates SLC2A1/GLUT1, promoting glucose uptake by SLC2A1/GLUT1 (PubMed:25982116). Under high glucose in pancreatic beta-cells, is probably involved in the inhibition of the insulin gene transcription, via regulation of MYC expression. In endothelial cells, activation of PRKCB induces increased phosphorylation of RB1, increased VEGFA-induced cell proliferation, and inhibits PI3K/AKT-dependent nitric oxide synthase (NOS3/eNOS) regulation by insulin, which causes endothelial dysfunction. Also involved in triglyceride homeostasis (By similarity). Phosphorylates ATF2 which promotes cooperation between ATF2 and JUN, activating transcription (PubMed:19176525). Phosphorylates KLHL3 in response to angiotensin II signaling, decreasing the interaction between KLHL3 and WNK4 (PubMed:25313067). Phosphorylates and activates LRRK1, which phosphorylates RAB proteins involved in intracellular trafficking (PubMed:36040231)
Specific Function: ATP binding
Gene Name: PRKCB
Uniprot ID: P05771
Uniprot Name: Protein kinase C beta type
Molecular Weight: 76868.45 Da

References

Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 20, 2016 20:51 / Updated at August 26, 2024 19:23

Ruboxistaurin

Identification

Structure for Ruboxistaurin (DB11829)

Pharmacology

Interactions

Products

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References

References