MedKoo Cat#: 556161 | Name: ACBI1
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Description:

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

ACBI1 is a potent and cooperative degrader of SMARCA2, SMARCA4 and PBRM1, genes whose associated proteins alter chromatin structure. ACBI1 induced anti-proliferative effects and cell death caused by SMARCA2 depletion in SMARCA4 mutant cancer cells, and in acute myeloid leukemia cells dependent on SMARCA4 ATPase activity. ACBI1 is an example of a successful biophysics- and structure-based PROTAC design approach to degrade high profile drug targets, ands pave the way toward new therapeutics for the treatment of tumors sensitive to the loss of BAF complex ATPases.

Chemical Structure

ACBI1
ACBI1
CAS#2375564-55-7 (free base)

Theoretical Analysis

MedKoo Cat#: 556161

Name: ACBI1

CAS#: 2375564-55-7 (free base)

Chemical Formula: C49H58FN9O7S

Exact Mass: 935.4164

Molecular Weight: 936.12

Elemental Analysis: C, 62.87; H, 6.25; F, 2.03; N, 13.47; O, 11.96; S, 3.42

Price and Availability

Size Price Availability Quantity
10mg USD 350.00 2 Weeks
25mg USD 750.00 2 Weeks
50mg USD 1,250.00 2 Weeks
100mg USD 1,950.00 2 Weeks
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Synonym
ACBI1; ACBI-1; ACBI 1;
IUPAC/Chemical Name
(2S,4R)-N-(2-(2-(4-((4-(3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl)piperazin-1-yl)methyl)phenoxy)ethoxy)-4-(4-methylthiazol-5-yl)benzyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide
InChi Key
IVARZBJJMMUJHI-SQKKEFIPSA-N
InChi Code
InChI=1S/C49H58FN9O7S/c1-30-42(67-29-53-30)32-11-12-33(26-52-45(62)39-24-34(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)15-16-49)41(23-32)66-22-21-65-35-13-9-31(10-14-35)27-57-17-19-58(20-18-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,34,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t34-,39+,43-/m1/s1
SMILES Code
CC(N=CS1)=C1C2=CC=C(CNC([C@@H]3C[C@@H](O)CN3C([C@H](C(C)(C)C)NC(C4(CC4)F)=O)=O)=O)C(OCCOC5=CC=C(CN6CCN(C7=CC(C8=C(O)C=CC=C8)=NN=C7N)CC6)C=C5)=C2
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 936.12 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: Farnaby W, Koegl M, Roy MJ, Whitworth C, Diers E, Trainor N, Zollman D, Steurer S, Karolyi-Oezguer J, Riedmueller C, Gmaschitz T, Wachter J, Dank C, Galant M, Sharps B, Rumpel K, Traxler E, Gerstberger T, Schnitzer R, Petermann O, Greb P, Weinstabl H, Bader G, Zoephel A, Weiss-Puxbaum A, Ehrenhöfer-Wölfer K, Wöhrle S, Boehmelt G, Rinnenthal J, Arnhof H, Wiechens N, Wu MY, Owen-Hughes T, Ettmayer P, Pearson M, McConnell DB, Ciulli A. BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design. Nat Chem Biol. 2019 Jul;15(7):672-680. doi: 10.1038/s41589-019-0294-6. Epub 2019 Jun 10. Erratum in: Nat Chem Biol. 2019 Jul 2;: PMID: 31178587; PMCID: PMC6600871. 2: Bharathy N, Cleary MM, Kim JA, Nagamori K, Crawford KA, Wang E, Saha D, Settelmeyer TP, Purohit R, Skopelitis D, Chang K, Doran JA, Kirschbaum CW, Bharathy S, Crews DW, Randolph ME, Karnezis AN, Hudson-Price L, Dhawan J, Michalek JE, Ciulli A, Vakoc CR, Keller C. SMARCA4 biology in alveolar rhabdomyosarcoma. Oncogene. 2022 Mar;41(11):1647-1656. doi: 10.1038/s41388-022-02205-0. Epub 2022 Jan 29. PMID: 35094009; PMCID: PMC9985831. 3: Park D, Izaguirre J, Coffey R, Xu H. Modeling the Effect of Cooperativity in Ternary Complex Formation and Targeted Protein Degradation Mediated by Heterobifunctional Degraders. ACS Bio Med Chem Au. 2022 Nov 15;3(1):74-86. doi: 10.1021/acsbiomedchemau.2c00037. PMID: 37101604; PMCID: PMC10125322.