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WEHI-539 , CAS No.1431866-33-9

COA COA
In stock
Item Number
W125716
Grouped product items
SKU Size
Availability
 Price Qty
W125716-5mg
5mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$1,342.90
W125716-10mg
10mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$1,725.90
W125716-50mg
50mg
Available within 8-12 weeks(?)
Production requires sourcing of materials. We appreciate your patience and understanding.
$4,647.90
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View related series
Apoptosis (4276) Bcl-2 Family (144) Intrinsic Pathway (690)

Basic Description

Synonyms A13005 | NCGC00379003-03 | 1431866-33-9 | 5-[3-[4-(Aminomethyl)phenoxy]propyl]-2-[(8e)-8-(1,3-Benzothiazol-2-Ylhydrazinylidene)-6,7-Dihydro-5h-Naphthalen-2-Yl]-1,3-Thiazole-4-Carboxylic Acid | 5-(3-(4-(Aminomethyl)phenoxy)propyl)-2-(8-(2-(benzo[d]thiazol-
Biochemical and Physiological Mechanisms

Description:
IC50 Value: 1.1 nM (BCL-XL) [1]
The prosurvival BCL-2 family protein BCL-XL is often overexpressed in solid tumors and renders malignant tumor cells resistant to anticancer therapeutics. The optimized compound, WEHI

Storage Temp Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
Superclass Benzenoids
Class Tetralins
Subclass Not available
Intermediate Tree Nodes Not available
Direct Parent Tetralins
Alternative Parents Benzothiazoles  Thiazolecarboxylic acids and derivatives  Phenylmethylamines  Phenoxy compounds  Phenol ethers  2,4,5-trisubstituted thiazoles  Benzylamines  Alkyl aryl ethers  Aralkylamines  Heteroaromatic compounds  Amino acids  Hydrazones  Azacyclic compounds  Carboxylic acids  Organic oxides  Monoalkylamines  Hydrocarbon derivatives  
Molecular Framework Aromatic heteropolycyclic compounds
Substituents Tetralin - 1,3-benzothiazole - 2,4,5-trisubstituted 1,3-thiazole - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Thiazolecarboxylic acid or derivatives - Aralkylamine - Alkyl aryl ether - Monocyclic benzene moiety - Thiazole - Azole - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Hydrazone - Organic oxygen compound - Amine - Organic nitrogen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
External Descriptors Not available

Associated Targets(Human)

BCL2L1 Tchem Bcl-2-like protein 1 (4 Activities)
Activity Type Activity Value -log(M) Mechanism of Action Activity Reference Publications (PubMed IDs)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CSNK1D Tchem Casein kinase I delta (4546 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
U2OS (164939 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
MIA PaCa-2 (5949 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
BRPF1 Tchem Peregrin (2217 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
HEK-293T (167025 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
Activity Type Relation Activity value Units Action Type Journal PubMed Id doi Assay Aladdin ID

Mechanisms of Action

Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References

Names and Identifiers

IUPAC Name 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
INCHI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)/b35-24+
InChIKey JKMWZKPAXZBYEH-JWHWKPFMSA-N
Smiles C1CC2=C(C=C(C=C2)C3=NC(=C(S3)CCCOC4=CC=C(C=C4)CN)C(=O)O)C(=NNC5=NC6=CC=CC=C6S5)C1
Isomeric SMILES C1CC2=C(C=C(C=C2)C3=NC(=C(S3)CCCOC4=CC=C(C=C4)CN)C(=O)O)/C(=N/NC5=NC6=CC=CC=C6S5)/C1
PubChem CID 71297207
Molecular Weight 583.72

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:

Chemical and Physical Properties

Solubility 25°C: DMSO
Molecular Weight 583.700 g/mol
XLogP3 4.400
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 10
Rotatable Bond Count 10
Exact Mass 583.171 Da
Monoisotopic Mass 583.171 Da
Topological Polar Surface Area 179.000 Ų
Heavy Atom Count 41
Formal Charge 0
Complexity 903.000
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 1
Undefined Bond Stereocenter Count 0
The total count of all stereochemical bonds 1
Covalently-Bonded Unit Count 1

Solution Calculators

Reviews

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