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BIX-01338 (hydrate)

CAT: 0804-HY-12991A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12991A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BIX-01338 hydrate is a histone lysine methyltransferase inhibitor.
CAS Number
1228184-65-3
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Histone Methyltransferase
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bix-01338-hydrate.html
Purity
98.67
Solubility
DMSO : 200 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=C2C(N=C(NC(C3=CC=C(C(F)(F)F)C=C3)=O)N2CCC4=CC=C(OC(C5=CC=C(OC)C=C5)=O)C=C4)=C1)O.O
Molecular Formula
C32H26F3N3O7
Molecular Weight
621.56
Precautions
H302, H315, H319, H335
References & Citations
[1]Kubicek S, et al. Reversal of H3K9me2 by a small-molecule inhibitor for the G9a histone methyltransferase. Mol Cell. 2007 Feb 9;25 (3) :473-81.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

BIX-01338 hydrate
CAS Number1228184-65-3
PubChem CID71311908
IUPAC Name1-[2-[4-(4-methoxybenzoyl)oxyphenyl]ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid;hydrate
Molecular FormulaC32H26F3N3O7
Molecular Weight621.6
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity990
SMILES
COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCN3C4=C(C=C(C=C4)C(=O)O)N=C3NC(=O)C5=CC=C(C=C5)C(F)(F)F.O
InChI
InChI=1S/C32H24F3N3O6.H2O/c1-43-24-13-6-21(7-14-24)30(42)44-25-11-2-19(3-12-25)16-17-38-27-15-8-22(29(40)41)18-26(27)36-31(38)37-28(39)20-4-9-23(10-5-20)32(33,34)35;/h2-15,18H,16-17H2,1H3,(H,40,41)(H,36,37,39);1H2
InChIKey
LLTPCGBKXOESTJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BIX-01338 hydrate
CAS: 1228184-65-3
CID: 71311908
Formula: C32H26F3N3O7
MW: 621.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data

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217720Protein Methyltransferase Inhibitor II, BIX-01338 (1- (2- (4- (4-Methoxybenzoyloxy) phenyl) ethyl) -2- (4-trifluoromethylbenzoylamino) -1H-benzoimidazole-5-carboxylic Acid, Hydrate, 1- (4- (4-methoxybenzoyloxy) phenethyl) -2- (4- (trifluoromethyl) benzamido) -1H-benzo[d]imidazole-5-carboxylic Acid, Hydrate) discontinued

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