CID 154642729

Il-17a inhibitor 1

Structural Information

Molecular Formula
C24H27F5N8O4
SMILES
CC1=NON=C1C(=O)N[C@@H](C2CCC(CC2)(F)F)C3=CN4C(=N3)C=C(C=N4)[C@@H](COC)N5C[C@H](NC5=O)C(F)(F)F
InChI
InChI=1S/C24H27F5N8O4/c1-12-19(35-41-34-12)21(38)33-20(13-3-5-23(25,26)6-4-13)15-9-37-18(31-15)7-14(8-30-37)16(11-40-2)36-10-17(24(27,28)29)32-22(36)39/h7-9,13,16-17,20H,3-6,10-11H2,1-2H3,(H,32,39)(H,33,38)/t16-,17+,20+/m1/s1
InChIKey
MVWVCLAORBNXSD-UWVAXJGDSA-N
Compound name
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]-4-methyl-1,2,5-oxadiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

586.2075 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.21478 211.0
[M+Na]+ 609.19672 213.1
[M+NH4]+ 604.24132 209.8
[M+K]+ 625.17066 216.1
[M-H]- 585.20022 205.7
[M+Na-2H]- 607.18217 210.4
[M]+ 586.20695 208.9
[M]- 586.20805 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe