Information
CW069 CW069 is an allosteric, and selective inhibitor of microtubule motor protein HSET with IC50 of 75 μM, significant selectivity over KSP.
Targets
HSET 75 μM
In vitro
CW069 increases multipolar spindles in N1E-115 cells with supernumerary centrosomes without altering bipolar spindle morphology in normal human dermal fibroblast cells. CW069 inhibits growth in cancer N1E-115 cells with IC50 of 10 μM, but not in NHDF or primary human bone marrow cells.
Cell Research(from reference)
Cell lines：N1E-115 cells, NHDF and primary human bone marrow cells.
Concentrations：~400 μM
Incubation Time：72 hours
| ALogP | 1.547 |
|---|---|
| HBD Count | 2 |
| Rotatable Bond | 8 |
| Canonical Smiles | C1=CC=C(C=C1)CC(C(=O)NC2=C(C=C(C=C2)I)C(=O)O)NCC3=CC=CC=C3 |
|---|---|
| IUPAC Name | 2-[[(2S)-2-(benzylamino)-3-phenylpropanoyl]amino]-5-iodobenzoic acid |
| InChIKey | IRDIXDXDSUBHIU-NRFANRHFSA-N |
| INCHI | 1S/C23H21IN2O3/c24-18-11-12-20(19(14-18)23(28)29)26-22(27)21(13-16-7-3-1-4-8-16)25-15-17-9-5-2-6-10-17/h1-12,14,21,25H,13,15H2,(H,26,27)(H,28,29)/t21-/m0/s1 |
| Isomeric SMILES | C1=CC=C(C=C1)C[C@@H](C(=O)NC2=C(C=C(C=C2)I)C(=O)O)NCC3=CC=CC=C3 |
| PubChem CID | 73427517 |
| Molecular Weight | 500.33 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Phenylalanine and derivatives |
| Alternative Parents | Acylaminobenzoic acid and derivatives Alpha amino acid amides Halobenzoic acids Amphetamines and derivatives 3-halobenzoic acids Benzoic acids Anilides Phenylmethylamines N-arylamides Benzylamines Benzoyl derivatives Iodobenzenes Aralkylamines Fatty amides Aryl iodides Vinylogous amides Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylalanine or derivatives - Acylaminobenzoic acid or derivatives - Alpha-amino acid amide - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Amphetamine or derivatives - Anilide - Benzoic acid - Benzoic acid or derivatives - N-arylamide - Phenylmethylamine - Benzylamine - Benzoyl - Aralkylamine - Iodobenzene - Halobenzene - Fatty acyl - Benzenoid - Fatty amide - Monocyclic benzene moiety - Aryl iodide - Aryl halide - Vinylogous amide - Amino acid - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Carbonyl group - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| DMSO(mg / mL) Max Solubility | 100 |
|---|---|
| DMSO(mM) Max Solubility | 199.8680871 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 500.300 g/mol |
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Exact Mass | 500.06 Da |
| Monoisotopic Mass | 500.06 Da |
| Topological Polar Surface Area | 78.400 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 532.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
