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

MedKoo CAT#: 462071

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.

Chemical Structure

CAS# 2468199-06-4

Theoretical Analysis

MedKoo Cat#: 462071
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

Price and Availability

This product is not in stock, which may be available by custom synthesis. For cost-effective reason, minimum order is 1g (price is usually high, lead time is 2~3 months, depending on the technical challenge). Quote less than 1g will not be provided. To request quote, please email to sales @medkoo.com or click below button.
Note: Price will be listed if it is available in the future.

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 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

Product Data:

Preparing Stock Solutions

The following data is based on the product molecular weight 409.461400000000000000000000000000 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

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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