MedKoo Cat#: 533108 | Name: ACBI1 HCl

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. 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. These findings exemplify a successful biophysics- and structure-based PROTAC design approach to degrade high profile drug targets, and pave the way toward new therapeutics for the treatment of tumors sensitive to the loss of BAF complex ATPases.

Chemical Structure

ACBI1 HCl
ACBI1 HCl
CAS#ACBI1 HCl

Theoretical Analysis

MedKoo Cat#: 533108

Name: ACBI1 HCl

CAS#: ACBI1 HCl

Chemical Formula: C49H62Cl4FN9O7S

Exact Mass: 0.0000

Molecular Weight: 1081.95

Elemental Analysis: C, 54.40; H, 5.78; Cl, 13.11; F, 1.76; N, 11.65; O, 10.35; S, 2.96

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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Synonym
ACBI1 HCl; ACBI1; ACBI-1; ACBI 1; ACBI1 hydrochloride
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 tetrahydrochloride
InChi Key
BSZZISSFMOIPHO-YDSSCHFVSA-N
InChi Code
InChI=1S/C49H58FN9O7S.4ClH/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);4*1H/t34-,39+,43-;;;;/m1..../s1
SMILES Code
CC1=C(C2=CC=C(C(OCCOC3=CC=C(C=C3)CN4CCN(CC4)C5=CC(C6=C(C=CC=C6)O)=NN=C5N)=C2)CNC([C@@H]7C[C@H](CN7C([C@@H](NC(C8(F)CC8)=O)C(C)(C)C)=O)O)=O)SC=N1.[H]Cl.[H]Cl.[H]Cl.[H]Cl
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 1,081.95 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.