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LY3039478

CAT: 0013-GTR19163260-04Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19163260-04Size:1 g
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Description
LY3039478 (Crenigacestat) is an exquisitely potent inhibitor of Notch-1 intracellular domain (N1ICD) cleavage with IC50 of 1 nM, also potently inhibits mutant Notch receptor activity; inhibits N1ICD cleavage and expression of Notch-regulated genes in the tumor microenvironment in xenograft tumor models; significantly inhibits the growth of CCRCC cell lines in a concentration-dependent manne, decreases expression of Myc and cyclin A1, causes G0/G1 cell cycle arrest in CCRCC cells, demonstrates in vivo efficacy in CCRCC in mice model. Blood Cancer Phase 2 Clinical (In Vitro) :Crenigacestat (100 nM) exhibits anti-cancer activity in K07074 cells (a primary mouse liver tumor cell line) .Crenigacestat (LY3039478) decreases expression of Myc and cyclin A1 (part of the NOTCH-driven proliferative signature) in murine and human model systems. Crenigacestat (LY3039478) treatment also leads to G0/G1 cell cycle arrest in CCRCC cells. (In Vivo) :Crenigacestat (8 mg/kg, oral gavage three times a week) resulted in significantly increases survival and delayed tumor growth in independent cohorts of mice demonstrating in vivo efficacy in CCRCC.
CAS Number
1421438-81-4
Product Name Alternative
Crenigacestat | LY 3039478
Purity
>98% (HPLC)
Solubility
DMSO: ≥ 34 mg/mL
Smiles
O=C (N[C@@H] (C) C (N[C@H]1C2=CC=CC=C2C3=CC=CN=C3N (CCO) C1=O) =O) CCC (F) (F) F
Molecular Formula
C22H23F3N4O4
Molecular Weight
464.4376
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
Butanamide, N-[ (1S) -2-[[ (7S) -6,7-dihydro-5- (2-hydroxyethyl) -6-oxo-5H-pyrido[3,2-a][3]benzazepin-7-yl]amino]-1-methyl-2-oxoethyl]-4,4,4-trifluoro-

Chemical Information

Crenigacestat

Crenigacestat (LY3039478) is an orally active Notch and g-secretase inhibitor, with an IC50 of 1 nM in most of the tumor cell lines tested.

CAS Number1421438-81-4
PubChem CID71236992
IUPAC Name4,4,4-trifluoro-N-[(2S)-1-[[(7S)-5-(2-hydroxyethyl)-6-oxo-7H-pyrido[2,3-d][3]benzazepin-7-yl]amino]-1-oxopropan-2-yl]butanamide
Molecular FormulaC22H23F3N4O4
Molecular Weight464.4
XLogP1.8
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity720
SMILES
C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F
InChI
InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1
InChIKey
YCBAQKQAINQRFW-UGSOOPFHSA-N
Chemical Structure
2D Structure
2D structure of Crenigacestat
CAS: 1421438-81-4
CID: 71236992
Formula: C22H23F3N4O4
MW: 464.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.4
XLogP31.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass464.16713971
Monoisotopic Mass464.16713971
Topological Polar Surface Area112 Ų
Heavy Atom Count33
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A4023-5LY3039478
S7169-01Crenigacestat (LY3039478)
A13544-100Crenigacestat (LY3039478) 100mg
A13544-50Crenigacestat (LY3039478) 50mg
A13544-10Crenigacestat (LY3039478) 10mg
A13544-25Crenigacestat (LY3039478) 25mg
A13544-1Crenigacestat (LY3039478) 1mg
A13544-5Crenigacestat (LY3039478) 5mg
A13544-10mM-DCrenigacestat (LY3039478) 10mM * 1mL in DMSO

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