CAS Number912999-49-6
SynonymsUNII-Q7Y33N57ZZ; AT-13387; AT13387; 2-(2,4-dihydroxy-5-isopropylbenzoyl)-5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindole; CS-0969; N-(2,4-dihydroxy-5-iso-propylbenzoyl)(5-(4-methylpiperazin-1-yl)methyl)-iso-indoline; Onalespib
Molecular FormulaC24H31O3N3
Molecular Weight409.53
Density1.2±0.1 g/cm3
Boiling Point605.7±55.0 °C at 760 mmHg
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 912999-49-6 |
| Catalog No. | 2A-1174996 |
| Chinese Name | 奥那司匹 |
| Synonyms | UNII-Q7Y33N57ZZ; AT-13387; AT13387; 2-(2,4-dihydroxy-5-isopropylbenzoyl)-5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindole; CS-0969; N-(2,4-dihydroxy-5-iso-propylbenzoyl)(5-(4-methylpiperazin-1-yl)methyl)-iso-indoline; Onalespib |
| Molecular Formula | C24H31O3N3 |
| Molecular Weight | 409.53 |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 605.7±55.0 °C at 760 mmHg |
| Storage Condition | -20℃ |
| Application | Onalespib (AT13387) is a potent Hsp90 inhibitor with a Kd value of 0.71 nM. |
| HTC | 2933990090 |
| PubChem ID | 17399668 |
| MDL Number | MFCD18633198 |
| SMILES | CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O |
| InChI | InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3 |
| InChI Key | IFRGXKKQHBVPCQ-UHFFFAOYSA-N |
| Use of | Onalespib (AT13387) is a potent inhibitor of Hsp90, with a Kd of 0.71 nM. Properties Name (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone Synonym More Synonyms AT13387 Biological Activity Description Onalespib (AT13387) is a potent inhibitor of Hsp90, with a Kd of 0.71 nM. Related Catalog Signaling Pathways >> Cell Cycle/DNA Damage >> HSP Signaling Pathways >> Metabolic Enzyme/Protease >> HSP Research Areas >> Cancer HSP90:0.71 nM (Kd) Cell Assay In vitro testing is performed using DIMSCAN. Cells are incubated in the presence of Onalespib for 96 hours at concentrations from 1 nM to 10 μM[2]. References [1]. Woodhead AJ, et al. Discovery of (2,4-dihydroxy-5-isopropylphenyl)-[5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (AT13387), a novel inhibitor of the molecular chaperone Hsp90 by fragment based drug design. J Med Chem. 2010 Aug 26;53(16):5956-69. [2]. Kang MH, et al. Initial testing (Stage 1) of AT13387, an HSP90 inhibitor, by the pediatric preclinical testing program. Pediatr Blood Cancer. 2012 Jul 15;59(1):185-8. Chemical & Physical Properties Molecular Formula C24H31N3O3 Exact Mass 409.236542 PSA 67.25000 Index of Refraction 1.633 InChIKey IFRGXKKQHBVPCQ-UHFFFAOYSA-N Storage condition -20℃ Safety Information Hazard Codes Xi HS Code 2933990090 Synthetic Route 2-(2,4-bis-benz... CAS#:1019890-18-6 CAS#:912999-49-6 CAS#:1019890-25-5 CAS#:912999-49-6 (2,4-Bis-benzyl... CAS#:913000-35-8 CAS#:912999-49-6 Precursor & DownStream Precursor 5 CAS#:127168-84-7 5-Bromoisoindoline CAS#:6941-75-9 4-Bromophthalimide CAS#:201940-08-1 tert-Butyl 5-br... CAS#:1015484-22-6 POTASSIUM TRIFL... DownStream 0 |
| Tax Rebate | 13.0% |
| Supervision | None. MFN tariff: 6.5%. Ordinary tariff: 20.0% |
| Transport Info | Product name: Summary 2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
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