General Information of the Compound
Compound ID
CP0429582
Compound Name
LY-2940680
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Synonyms
1258861-20-9
4-Fluoro-N-Methyl-N-{1-[4-(1-Methyl-1h-Pyrazol-5-Yl)phthalazin-1-Yl]piperidin-4-Yl}-2-(Trifluoromethyl)benzamide
4-Fluoro-N-methyl-N-(1-(4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl)piperidin-4-yl)-2-(trifluoromethyl)benzamide
4-fluoro-n-methyl-n-(1-(4-(1-methyl-1h-pyrazol-5-yl)-1-phthalazinyl)-4-piperidinyl)-2-(trifluoromethyl)benzamide
LY 2940680
LY-2940680
LY2940680
QY8BWX1LJ5
Taladegib
Taladegib (LY2940680)
Taladegib [USAN:INN]
UNII-QY8BWX1LJ5
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Structure
Formula
C26H24F4N6O
Molecular Weight
512.511
Canonical SMILES
CN(C1CCN(CC1)c1nnc(-c2ccnn2C)c2ccccc12)C(=O)c1ccc(F)cc1C(F)(F)F
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InChI
InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
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InChIKey
SZBGQDXLNMELTB-UHFFFAOYSA-N
CAS
1258861-20-9
Physicochemical Property
logP
4.9292
Rotatable Bonds
4
Heavy Atom Count
37
Polar Areas
67.15
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
37

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 49848070
SID: 104176324
ChEMBL ID
CHEMBL2142592
DrugBank ID
DB12550
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02397, Protein smoothened
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001023 3T3/HH FlashII-7
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 1.18 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000035 NIH 3T3
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 2.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LY2940680 )
Drug Name LY2940680
Company Lilly
Indication
Solid tumour/cancer
Phase 1/2
Ovarian cancer
Phase 1
Target(s)
Smoothened homolog (SMO)
 Target Info 
Modulator