WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 408060
CAS#: 2105904-82-1
Description: AB-680 is highly potent, reversible and selective CD73 inhibitor. AB680 to be a reversible, slow-onset competitive inhibitor of human CD73 with a Ki of 5 pM. Clinical candidates of this potency are uncommon and deserve special consideration during lead optimization.
MedKoo Cat#: 408060
Name: AB-680
CAS#: 2105904-82-1
Chemical Formula: C20H24ClFN4O9P2
Exact Mass: 580.0691
Molecular Weight: 580.8269
Elemental Analysis: C, 41.36; H, 4.17; Cl, 6.10; F, 3.27; N, 9.65; O, 24.79; P, 10.67
Synonym: AB-680; AB 680; AB680; Quemliclustat; Quémliclustat; Quemliclustatum;
IUPAC/Chemical Name: (((((2R,3S,4R,5R)-5-(6-chloro-4-(((S)-1-(2-fluorophenyl)ethyl)amino)-1H-pyrazolo[3,4-b]pyridin-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)methyl)phosphonic acid
InChi Key: MFYLCAMJNGIULC-KCVUFLITSA-N
InChi Code: InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1
SMILES Code: O=P(CP(O)(O)=O)(O)OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](N2C(N=C(Cl)C=C3N[C@H](C4=CC=CC=C4F)C)=C3C=N2)O1
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
The following data is based on the product molecular weight 580.8269 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 |
1: Bowman CE, da Silva RG, Pham A, Young SW. An Exceptionally Potent Inhibitor of
Human CD73. Biochemistry. 2019 Aug 6;58(31):3331-3334. doi:
10.1021/acs.biochem.9b00448. Epub 2019 Jul 23. PubMed PMID: 31334635.
