NAV

TAK-901

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
TAK-901
DrugBank Accession Number
DB12756
Background

TAK-901 has been used in trials studying the treatment of Lymphoma, Myelofibrosis, Multiple Myeloma, Myeloid Metaplasia, and Advanced Solid Tumors, among others.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 504.65
Monoisotopic: 504.21951208
Chemical Formula
C28H32N4O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AAurora kinase B
inhibitor
Humans
UApoptosis regulator BAX
activator
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha carbolines. These are organic compounds containing a pyrido[2,3-b]indole core (which is a pyridine fused to an indole).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Pyridoindoles
Direct Parent
Alpha carbolines
Alternative Parents
Indolecarboxamides and derivatives / Pyrrolopyridines / Indoles / Benzenesulfonyl compounds / Methylpyridines / Piperidines / Sulfones / Pyrroles / Heteroaromatic compounds / Trialkylamines
show 6 more
Substituents
Alpha-carboline / Amine / Amino acid or derivatives / Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonyl group / Benzenoid / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
DM9UIR23R7
CAS number
934541-31-8
InChI Key
WKDACQVEJIVHMZ-UHFFFAOYSA-N
InChI
InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)
IUPAC Name
5-[3-(ethanesulfonyl)phenyl]-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide
SMILES
CCS(=O)(=O)C1=CC=CC(=C1)C1=CC(C(=O)NC2CCN(C)CC2)=C(C)C2=C1C1=C(N2)N=CC(C)=C1

References

General References
Not Available
PubChem Compound
16124208
PubChem Substance
347828943
ChemSpider
17281108
BindingDB
209861
ChEMBL
CHEMBL3544932
ZINC
ZINC000035310420

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
1CompletedTreatmentAcute Lymphoblastic Leukaemias (ALL) / Acute Myeloid Leukemia / Advanced Polycythemia / Chronic Lymphocytic Leukemia / Chronic Myelogenous Leukemia (CML) / Multiple Myeloma (MM) / Myelodysplastic Syndrome / Myelofibrosis / Myeloid Metaplasia / Non-Hodgkin's Lymphoma (NHL) / Non-Hodgkin's Lymphomas / Philadelphia Chromosome Negative Chronic Myelogenous Leukemia / Waldenström's Macroglobulinemia (WM)1
1CompletedTreatmentAdvanced Solid Tumors / Lymphoma1

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
PropertyValueSource
Water Solubility0.00415 mg/mLALOGPS
logP3.68ALOGPS
logP3.37Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)13.72Chemaxon
pKa (Strongest Basic)8.54Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area95.16 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity144.58 m3·mol-1Chemaxon
Polarizability56.38 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000190000-903d1e5cc8bb5cf7b31f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0001190000-25ccaf57d916bef18aa5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1004980000-9aa8ec9df98bd24000b6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-2303930000-edc440bc4f79f0619bbb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-4291420000-bb8163451ff4b7e6fab9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-7002920000-f8e2200b46e122517a37
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-241.9940264
predicted
DarkChem Lite v0.1.0
[M-H]-214.3329
predicted
DeepCCS 1.0 (2019)
[M+H]+242.4362264
predicted
DarkChem Lite v0.1.0
[M+H]+216.72847
predicted
DeepCCS 1.0 (2019)
[M+Na]+242.9493264
predicted
DarkChem Lite v0.1.0
[M+Na]+222.64128
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aurora kinase B
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Protein serine/threonine/tyrosine kinase activity
Specific Function
Serine/threonine-protein kinase component of the chromosomal passenger complex (CPC), a complex that acts as a key regulator of mitosis. The CPC complex has essential functions at the centromere in...
Gene Name
AURKB
Uniprot ID
Q96GD4
Uniprot Name
Aurora kinase B
Molecular Weight
39310.195 Da
References
  1. Murai S, Matuszkiewicz J, Okuzono Y, Miya H, DE Jong R: Aurora B Inhibitor TAK-901 Synergizes with BCL-xL Inhibition by Inducing Active BAX in Cancer Cells. Anticancer Res. 2017 Feb;37(2):437-444. doi: 10.21873/anticanres.11335. [Article]
  2. Cullinane C, Waldeck KL, Binns D, Bogatyreva E, Bradley DP, de Jong R, McArthur GA, Hicks RJ: Preclinical FLT-PET and FDG-PET imaging of tumor response to the multi-targeted Aurora B kinase inhibitor, TAK-901. Nucl Med Biol. 2014 Feb;41(2):148-54. doi: 10.1016/j.nucmedbio.2013.11.001. Epub 2013 Nov 15. [Article]
Details2. Apoptosis regulator BAX
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Activator
General Function
Plays a role in the mitochondrial apoptotic process. Under normal conditions, BAX is largely cytosolic via constant retrotranslocation from mitochondria to the cytosol mediated by BCL2L1/Bcl-xL, which avoids accumulation of toxic BAX levels at the mitochondrial outer membrane (MOM) (PubMed:21458670). Under stress conditions, undergoes a conformation change that causes translocation to the mitochondrion membrane, leading to the release of cytochrome c that then triggers apoptosis. Promotes activation of CASP3, and thereby apoptosis.
Specific Function
Bh3 domain binding
Gene Name
BAX
Uniprot ID
Q07812
Uniprot Name
Apoptosis regulator BAX
Molecular Weight
21184.235 Da
References
  1. Murai S, Matuszkiewicz J, Okuzono Y, Miya H, DE Jong R: Aurora B Inhibitor TAK-901 Synergizes with BCL-xL Inhibition by Inducing Active BAX in Cancer Cells. Anticancer Res. 2017 Feb;37(2):437-444. doi: 10.21873/anticanres.11335. [Article]

Drug created at October 21, 2016 00:03 / Updated at May 05, 2022 17:33