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Crenigacestat (LY3039478)

CAT: 1568-C12497-10mM/1mLSize: 10 mm/ 1 mLDry Ice: YesHazardous: No
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CAT#:1568-C12497-10mM/1mLSize:10 mm/ 1 mL
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1421438-81-4
Target
Notch
Applications
Neuronal Signaling
Smiles
CC (C (=O) NC1C2=CC=CC=C2C3=C (N=CC=C3) N (C1=O) CCO) NC (=O) CCC (F) (F) F
Molecular Formula
C22H23F3N4O4
Additionnal Information
Crenigacestat (LY3039478) is an oral Notch and gamma-secretase inhibitor with IC50 of 0.41 nM for Notch.
Storage Conditions
2 years -80 in solvent

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
S7169-01Crenigacestat (LY3039478)
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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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