Physicochemical Properties
| Molecular Formula | C25H19CLF2N4O3S |
| Molecular Weight | 528.96 |
| Exact Mass | 528.08 |
| Elemental Analysis | C, 56.77; H, 3.62; Cl, 6.70; F, 7.18; N, 10.59; O, 9.07; S, 6.06 |
| CAS # | 2649788-46-3 |
| Related CAS # | 2649788-46-3 |
| PubChem CID | 156472638 |
| Appearance | White to off-white solid |
| LogP | 4.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 36 |
| Complexity | 952 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C=CC(=O)N1CCN2[C@H](C1)CCOC3=C(C(=C(C=C3C2=O)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)Cl |
| InChi Key | OZUPICRWMLEFCS-LBPRGKRZSA-N |
| InChi Code | InChI=1S/C25H19ClF2N4O3S/c1-2-18(33)31-6-7-32-12(11-31)5-8-35-22-14(25(32)34)9-17(28)20(21(22)26)13-3-4-16(27)23-19(13)15(10-29)24(30)36-23/h2-4,9,12H,1,5-8,11,30H2/t12-/m0/s1 |
| Chemical Name | 4-[(13aS)-10-chloro-8-fluoro-6-oxo-2-prop-2-enoyl-1,3,4,12,13,13a-hexahydropyrazino[2,1-d][1,5]benzoxazocin-9-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile |
| Synonyms | LY3537982; KRAS G12C inhibitor 19 |
| 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 | KRAS G12C |
| References |
[1]. Kras g12c inhibitors. Patent WO2021118877A1. |
| Additional Infomation | Olomorasib is an orally available inhibitor of the oncogenic KRAS substitution mutation, G12C, with potential antineoplastic activity. Upon oral administration, olomorasib selectively targets the KRAS G12C mutant and inhibits KRAS G12C mutant-dependent signaling. KRAS, a member of the RAS family of oncogenes, serves an important role in cell signaling, division and differentiation. Mutations of KRAS may induce constitutive signal transduction leading to tumor cell growth, proliferation, invasion, and metastasis. |
Solubility Data
| Solubility (In Vitro) | DMSO: ~125 mg/mL (~236.3 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 12.5 mg/mL (23.63 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 125.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 12.5 mg/mL (23.63 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 125.0 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.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.8905 mL | 9.4525 mL | 18.9050 mL | |
| 5 mM | 0.3781 mL | 1.8905 mL | 3.7810 mL | |
| 10 mM | 0.1891 mL | 0.9453 mL | 1.8905 mL |