| Size | Price | |
|---|---|---|
| 500mg | ||
| 1g | ||
| Other Sizes |
| Targets |
XIAP-BIR3 (Kd = 3077 nM); c-IAP1-BIR3 (Kd = 3.2 nM); c-IAP2-BIR3 (Kd = 9.5 nM)
|
|---|---|
| ln Vitro |
SM-1295 (compound 5) binds to both cIAP1 and cIAP2 proteins with Ki values of <10 nM and displays a selectivity of >900-fold for cIAP1 over XIAP[1].
In MDA-MB-231, SM-1295 (compound 5) displays an IC50 of 46 nM[1].
|
| References |
|
| Molecular Formula |
C29H36BRN5O4
|
|---|---|
| Exact Mass |
597.195
|
| CAS # |
1562375-46-5
|
| Related CAS # |
1562375-46-5
|
| PubChem CID |
155904417
|
| Appearance |
White to light yellow solid
|
| LogP |
2.4
|
| Hydrogen Bond Donor Count |
3
|
| Hydrogen Bond Acceptor Count |
5
|
| Rotatable Bond Count |
8
|
| Heavy Atom Count |
39
|
| Complexity |
874
|
| Defined Atom Stereocenter Count |
4
|
| SMILES |
C[C@@H](C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NCC3=CC=C(C=C3)Br)C(=O)CC4=CC=CC=C4)NC
|
| InChi Key |
SOTHWYAWZKSXSA-CTZQYXLCSA-N
|
| InChi Code |
InChI=1S/C29H36BrN5O4/c1-19(31-2)27(37)33-24-18-34(26(36)16-20-6-4-3-5-7-20)15-14-23-12-13-25(35(23)29(24)39)28(38)32-17-21-8-10-22(30)11-9-21/h3-11,19,23-25,31H,12-18H2,1-2H3,(H,32,38)(H,33,37)/t19-,23+,24-,25-/m0/s1
|
| Chemical Name |
(5S,8S,10aR)-N-[(4-bromophenyl)methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(2-phenylacetyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
|
| Synonyms |
SM-1295
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO: ~310 mg/mL (~517.9 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 7.75 mg/mL (12.95 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 77.5 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 7.75 mg/mL (12.95 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 77.5 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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