BTK IN-1 (SNS-062 analog or Vecabrutinib analog) is a novel and potent BTK (Bruton's tyrosine kinase) inhibitor with an IC50 of<100 nM. BTK IN-1 is an inhibitor of Bruton's tyrosine kinase that binds non-covalently and reversibly. Vecabrutinib (formerly SNS-062; FP-182, BSK-4841, and BIIB-062) is a novel, potent, reversible, and noncovalent BTK and ITK inhibitor with Kd values of 0.3 nM and 2.2 nM, respectively. For ITK, vecabrutinib exhibits an IC50 of 24 nM. BTK IN-1 is an analog of vecabrutinib. For SNS-062 to have inhibitory action, BTK C481 interaction is not necessary. Compared to ibrutinib, SNS-062 exhibits better PK characteristics, such as increased bioavailability and a longer half-life. SNS-062 might provide patients who have developed an ibrutinib resistance with an alternate course of treatment.
Physicochemical Properties
| Molecular Formula | C19H21CLN6O |
| Molecular Weight | 384.8626 |
| Exact Mass | 384.146 |
| Elemental Analysis | C, 59.30; H, 5.50; Cl, 9.21; N, 21.84; O, 4.16 |
| CAS # | 1270014-40-8 |
| Related CAS # | 1270014-40-8 (SNS062-analog);1510829-06-7; 1947403-49-7; |
| PubChem CID | 50924632 |
| Appearance | White to off-white solid powder |
| Density | 1.4±0.1 g/cm3 |
| Index of Refraction | 1.690 |
| LogP | 2.93 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 27 |
| Complexity | 509 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1=C([H])C([H])=C([H])C(=C1[H])N([H])C([H])([H])C(N([H])C1([H])C([H])([H])N(C2C3C([H])=C([H])N([H])C=3N=C([H])N=2)C([H])([H])C([H])([H])C1([H])[H])=O |
| InChi Key | SPSNKQVUYDXOGY-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C19H21ClN6O/c20-13-3-1-4-14(9-13)22-10-17(27)25-15-5-2-8-26(11-15)19-16-6-7-21-18(16)23-12-24-19/h1,3-4,6-7,9,12,15,22H,2,5,8,10-11H2,(H,25,27)(H,21,23,24) |
| Chemical Name | 2-(3-chloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide |
| Synonyms | Vecabrutinib analog; BTK IN-1; BTK-IN-1; BTK IN 1; SNS-062 analog; SNS062 analog; SNS 062analog. |
| 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 |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| Targets | BTK (IC50 <100 nM) |
| ln Vitro | BTK IN-1 (Compound 21) is a powerful BTK inhibitor with an IC50 of less than 100 nM. |
| References |
[1]. Heteroaryl btk inhibitors. WO2011029043A1 |
Solubility Data
| Solubility (In Vitro) | DMSO: ≥ 100 mg/mL (~259.8 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 3 mg/mL (7.80 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 30.0 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: ≥ 3 mg/mL (7.80 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 30.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.5983 mL | 12.9917 mL | 25.9835 mL | |
| 5 mM | 0.5197 mL | 2.5983 mL | 5.1967 mL | |
| 10 mM | 0.2598 mL | 1.2992 mL | 2.5983 mL |