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ACBI1

CAT: 0013-GTR19155817-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155817-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ACBI1 is a potent PROTAC degrader of BAF ATPase subunits SMARCA2 and SMARCA4, also degrades the polybromo-associated BAF (PBAF) complex member PBRM1, with DC50s of 6 nM, 11 nM and 32 nM for SMARCA2, SMARCA4 and PBRM1 in MV-4-11 cells, respectively. ACBI1 is composed of a bromodomain ligand, a linker, and the E3 ubiquitin ligase VHL. ACBI1 can induce anti-proliferative effects and apoptosis.
CAS Number
2375564-55-7
Purity
>98% (HPLC)
Solubility
DMSO:100 mg/mL (106.83 mM)
Smiles
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
Molecular Formula
C49H58FN9O7S
Molecular Weight
936.1
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

(2S,4R)-N-[[2-[2-[4-[[4-[3-Amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CAS Number2375564-55-7
PubChem CID137628619
IUPAC Name(2S,4R)-N-[[2-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
Molecular FormulaC49H58FN9O7S
Molecular Weight936.1
XLogP5
Topological Polar Surface Area237
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count17
Heavy Atom Count67
Formal Charge0
Complexity1650
SMILES
CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O)OCCOC5=CC=C(C=C5)CN6CCN(CC6)C7=CC(=NN=C7N)C8=CC=CC=C8O
InChI
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
InChIKey
IVARZBJJMMUJHI-SQKKEFIPSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-N-[[2-[2-[4-[[4-[3-Amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CAS: 2375564-55-7
CID: 137628619
Formula: C49H58FN9O7S
MW: 936.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight936.1
XLogP35
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count17
Exact Mass935.41639456
Monoisotopic Mass935.41639456
Topological Polar Surface Area237 Ų
Heavy Atom Count67
Formal Charge0
Complexity1650
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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