MedKoo Cat#: 127911 | Name: BI-9787
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Description:

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

BI-9787 is a A Potent Zwitterionic Inhibitor of KHK.

Chemical Structure

BI-9787
BI-9787
CAS#3043939-18-7

Theoretical Analysis

MedKoo Cat#: 127911

Name: BI-9787

CAS#: 3043939-18-7

Chemical Formula: C24H29F2N5O2S

Exact Mass: 489.2010

Molecular Weight: 489.59

Elemental Analysis: C, 58.88; H, 5.97; F, 7.76; N, 14.30; O, 6.54; S, 6.55

Price and Availability

Size Price Availability Quantity
5mg USD 450.00 2 Weeks
25mg USD 950.00 2 Weeks
100mg USD 1,650.00 2 Weeks
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Related CAS #
No Data
Synonym
BI-9787; BI 9787; BI9787
IUPAC/Chemical Name
(S)-3-(3-((3-cyano-4-(difluoromethyl)-6-((S)-3-(dimethylamino)pyrrolidin-1-yl)pyridin-2-yl)amino)-4-(methylthio)phenyl)-2-methylpropanoic acid
InChi Key
LPDOIXPRZOWBJV-HOCLYGCPSA-N
InChi Code
InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1
SMILES Code
FC(F)C1=CC(N2CC[C@H](N(C)C)C2)=NC(NC3=CC(C[C@H](C)C(O)=O)=CC=C3SC)=C1C#N
Appearance
To be determined
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
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
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 489.59 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
Heine N, Weber A, Pautsch A, Gottschling D, Uphues I, Bauer M, Ebenhoch R, Magarkar A, Nosse B, Kley JT. Discovery of BI-9787, a potent zwitterionic ketohexokinase inhibitor with oral bioavailability. Bioorg Med Chem Lett. 2024 Nov 1;112:129930. doi: 10.1016/j.bmcl.2024.129930. Epub 2024 Aug 22. PMID: 39179180.