WARNING: This product is for research use only, not for human or veterinary use.
Hodoodo CAT#: H462071
CAS#: 2468199-06-4
Description: H3B-616 is potent allosteric inhibitor of CPS1 (IC50 = 66 nM). Carbamoyl phosphate synthetase 1 (CPS1) is a potential synthetic lethal target in LKB1-deficient nonsmall cell lung cancer, where its overexpression supports the production of pyrimidine synthesis.
Hodoodo Cat#: H462071
Name: H3B-616
CAS#: 2468199-06-4
Chemical Formula: C23H24FN3O3
Exact Mass: 409.18
Molecular Weight: 409.461
Elemental Analysis: C, 67.47; H, 5.91; F, 4.64; N, 10.26; O, 11.72
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Synonym: H3B-616; H3B616; H3B 616
IUPAC/Chemical Name: ((2R,6R)-4-(1H-indole-6-carbonyl)-2,6-dimethylpiperazin-1-yl)(2-fluoro-4-methoxyphenyl)methanone
InChi Key: WTXZRSDVMFYIFC-HUUCEWRRSA-N
InChi Code: InChI=1S/C23H24FN3O3/c1-14-12-26(22(28)17-5-4-16-8-9-25-21(16)10-17)13-15(2)27(14)23(29)19-7-6-18(30-3)11-20(19)24/h4-11,14-15,25H,12-13H2,1-3H3/t14-,15-/m1/s1
SMILES Code: O=C(N1[C@H](C)CN(C(C2=CC3=C(C=C2)C=CN3)=O)C[C@H]1C)C4=CC=C(OC)C=C4F
Appearance: Solid powder
Purity: >98% (or refer to the Certificate of Analysis)
Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility: Soluble in DMSO
Shelf Life: >3 years if stored properly
Drug Formulation: This drug may be formulated in DMSO
Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code: 2934.99.9001
More Info:
Biological target: | |
In vitro activity: | |
In vivo activity: |
The following data is based on the product molecular weight 409.46 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.
Concentration / Solvent Volume / Mass | 1 mg | 5 mg | 10 mg |
---|---|---|---|
1 mM | 1.15 mL | 5.76 mL | 11.51 mL |
5 mM | 0.23 mL | 1.15 mL | 2.3 mL |
10 mM | 0.12 mL | 0.58 mL | 1.15 mL |
50 mM | 0.02 mL | 0.12 mL | 0.23 mL |
Formulation protocol: | |
In vitro protocol: | |
In vivo protocol: |
1: Alan Rolfe, Shihua Yao, Toung-Vi Nguyen, Kiyoyuki Omoto, Federico Colombo, Milena Virrankoski, Frédéric H. Vaillancourt, Lihua Yu, Andrew Cook, Dominic Reynolds, Stephanos Ioannidis, Ping Zhu, Nicholas A. Larsen, and David M. Bolduc. Discovery of 2,6-Dimethylpiperazines as Allosteric Inhibitors of CPS1. ACS Medicinal Chemistry Letters Article ASAP. DOI: 10.1021/acsmedchemlett.0c00145