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MedKoo Cat#: 463089 | Name: NCATS-SM1440

Description:

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

NCATS-SM1440 is a Lactate Dehydrogenase Inhibitor with Optimized Cell Activity and Pharmacokinetic Properties.

Chemical Structure

NCATS-SM1440
NCATS-SM1440
CAS#1964516-59-3

Theoretical Analysis

MedKoo Cat#: 463089

Name: NCATS-SM1440

CAS#: 1964516-59-3

Chemical Formula: C30H22F2N4O4S3

Exact Mass: 636.0771

Molecular Weight: 636.71

Elemental Analysis: C, 56.59; H, 3.48; F, 5.97; N, 8.80; O, 10.05; S, 15.11

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
NCATS-SM1440; NCATS-SM 1440; NCATS-SM-1440;
IUPAC/Chemical Name
2-(5-(cyclopropylmethyl)-3-(4-fluoro-3-(thiophen-2-ylethynyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
InChi Key
WGFNHVCWSDXXPH-UHFFFAOYSA-N
InChi Code
InChI=1S/C30H22F2N4O4S3/c31-23-9-7-20(15-19(23)6-8-21-2-1-11-41-21)28-22(12-18-5-10-27(24(32)13-18)43(33,39)40)26(14-17-3-4-17)36(35-28)30-34-25(16-42-30)29(37)38/h1-2,5,7,9-11,13,15-17H,3-4,12,14H2,(H,37,38)(H2,33,39,40)
SMILES Code
O=C(C1=CSC(N2N=C(C3=CC=C(F)C(C#CC4=CC=CS4)=C3)C(CC5=CC=C(S(=O)(N)=O)C(F)=C5)=C2CC6CC6)=N1)O
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 636.71 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: Rai G, Urban DJ, Mott BT, Hu X, Yang SM, Benavides GA, Johnson MS, Squadrito GL, Brimacombe KR, Lee TD, Cheff DM, Zhu H, Henderson MJ, Pohida K, Sulikowski GA, Dranow DM, Kabir M, Shah P, Padilha E, Tao D, Fang Y, Christov PP, Kim K, Jana S, Muttil P, Anderson T, Kunda NK, Hathaway HJ, Kusewitt DF, Oshima N, Cherukuri M, Davies DR, Norenberg JP, Sklar LA, Moore WJ, Dang CV, Stott GM, Neckers L, Flint AJ, Darley-Usmar VM, Simeonov A, Waterson AG, Jadhav A, Hall MD, Maloney DJ. Pyrazole-Based Lactate Dehydrogenase Inhibitors with Optimized Cell Activity and Pharmacokinetic Properties. J Med Chem. 2020 Sep 27. doi: 10.1021/acs.jmedchem.0c00916. Epub ahead of print. PMID: 32902275.