General Information of the Compound
Compound ID
CP0577149
Compound Name
N-[(S)-(4,4-difluorocyclohexyl)-[7-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxamide
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Structure
Formula
C22H20F8N8O3
Molecular Weight
596.439
Canonical SMILES
FC(F)(F)[C@@H]1CN(Cc2cnn3cc(nc3c2)[C@@H](NC(=O)c2nonc2C(F)(F)F)C2CCC(F)(F)CC2)C(=O)N1
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InChI
InChI=1S/C22H20F8N8O3/c23-20(24)3-1-11(2-4-20)15(34-18(39)16-17(22(28,29)30)36-41-35-16)12-8-38-14(32-12)5-10(6-31-38)7-37-9-13(21(25,26)27)33-19(37)40/h5-6,8,11,13,15H,1-4,7,9H2,(H,33,40)(H,34,39)/t13-,15-/m0/s1
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InChIKey
SZYMLIREAQIFIF-ZFWWWQNUSA-N
Physicochemical Property
logP
3.8838
Rotatable Bonds
6
Heavy Atom Count
41
Polar Areas
130.55
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 154984068
ChEMBL ID
CHEMBL4866932
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: PT03550, Interleukin-17A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 10.1 nM
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