MedKoo Cat#: 462071 | Name: H3B-616

Description:

WARNING: This product is for research use only, not for human or veterinary use.

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.

Chemical Structure

H3B-616
H3B-616
CAS#2468199-06-4

Theoretical Analysis

MedKoo Cat#: 462071

Name: H3B-616

CAS#: 2468199-06-4

Chemical Formula: C23H24FN3O3

Exact Mass: 409.1802

Molecular Weight: 409.46

Elemental Analysis: C, 67.47; H, 5.91; F, 4.64; N, 10.26; O, 11.72

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
No Data
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

Preparing Stock Solutions

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.

Recalculate based on batch purity %
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
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