General Information of the Compound
Compound ID
CP0423552
Compound Name
3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
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Structure
Formula
C27H30F5N7O4
Molecular Weight
611.572
Canonical SMILES
COC[C@@H](N1C[C@H](NC1=O)C(F)(F)F)c1cnn2cc(nc2c1)[C@@H](NC(=O)c1conc1C1CC1)C1CCC(F)(F)CC1
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InChI
InChI=1S/C27H30F5N7O4/c1-42-13-19(38-11-20(27(30,31)32)35-25(38)41)16-8-21-34-18(10-39(21)33-9-16)23(15-4-6-26(28,29)7-5-15)36-24(40)17-12-43-37-22(17)14-2-3-14/h8-10,12,14-15,19-20,23H,2-7,11,13H2,1H3,(H,35,41)(H,36,40)/t19-,20+,23+/m1/s1
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InChIKey
FWPJGSPAOYAOTA-QTEQDKRBSA-N
Physicochemical Property
logP
4.5349
Rotatable Bonds
9
Heavy Atom Count
43
Polar Areas
126.89
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
43

"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: 154642761
ChEMBL ID
CHEMBL4874078
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 = 7 nM
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