Determine the necessary mass, volume, or concentration for preparing a solution.
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Protected from light,Store at -20°C,Desiccated Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Xevinapant (AT-406) hydrochloride is a potent and orally bioavailable Smac mimetic and an antagonist of the inhibitor of apoptosis proteins (IAPs) . Xevinapant hydrochloride binds to XIAP , cIAP1 , and cIAP2 proteins with K i s of 66.4, 1.9, and 5.1 nM, respectively. Xevinapant hydrochloride effectively antagonizes XIAP BIR3 protein in a cell-free functional assay, induces rapid degradation of cellular cIAP1 protein, and inhibits cancer cell growth in various human cancer cell lines. Xevinapant hydrochloride is highly effective in induction of apoptosis in xenograft tumors
In Vitro
Xevinapant (AT-406) hydrochloride potently inhibits cell growth in the MDA-MB-231 breast and SK-OV-3 ovarian cancer cell lines with IC 50 =144 nM and 142 nM, respectively.\nXevinapant (0-3 μM; 0-48 horus) hydrochloride effectively induces cell death in a time- and dose-dependent manner. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
Xevinapant (AT-406) hydrochloride is very effective in inhibition of tumor growth in the MDA-MB-231 xenograft model, and has minimal toxicity to animals .\nXevinapant hydrochloride evaluated for its pharmacokinetic (PK) properties in mice, rats, non-human primates and dogs . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: SCID mice bearing MDA-MB-231 xenograft tumors Dosage: 30 and 100 mg/kg Administration: p.o.; 5 days a week for 2 weeks Result: Strongly inhibits tumor growth at 30 and 100 mg/kg and completely inhibits tumor growth during the treatment with 100 mg/kg.
Form:Solid
IC50& Target:cIAP1 1.9 nM (Ki) cIAP2 5.1 nM (Ki) XIAP 66.4 nM (Ki)
| Canonical Smiles | CC(C)CC(=O)N1CCC2CCC(N2C(=O)C(C1)NC(=O)C(C)NC)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4.Cl |
|---|---|
| IUPAC Name | (5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;hydrochloride |
| InChIKey | DBXTZCYPHKJCHF-ZZPLZQMBSA-N |
| INCHI | 1S/C32H43N5O4.ClH/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24;/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40);1H/t22-,25+,26-,27-;/m0./s1 |
| Isomeric SMILES | C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC(C)C)NC.Cl |
| Alternate CAS | 1071992-57-8 |
| PubChem CID | 25022339 |
| Molecular Weight | 598.18 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 | Peptides |
| Direct Parent | Cyclic peptides |
| Alternative Parents | N-acyl-alpha amino acids and derivatives Diphenylmethanes Alpha amino acid amides Alanine and derivatives Pyrrolidinecarboxamides Tertiary carboxylic acid amides Secondary carboxylic acid amides Lactams Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cyclic alpha peptide - Diphenylmethane - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Amino acid or derivatives - Lactam - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Secondary aliphatic amine - Azacycle - Secondary amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Solubility | DMSO : 175 mg/mL (292.55 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 598.200 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 9 |
| Exact Mass | 597.308 Da |
| Monoisotopic Mass | 597.308 Da |
| Topological Polar Surface Area | 111.000 Ų |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Complexity | 896.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| 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 | 2 |