Molecular Properties | |
SMILES: | COc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1 |
MW: | 510.11 |
Fraction sp3: | 0.32 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 6 |
TPSA: | 112.39 |
cLogP: | 4.07 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Activity Data | |
IC50 (µM) - Fluorescence: | 0.342407333452611 |
Order Status | |
Ordered: | 2021-07-11 |
Synthesis Location: | enamine |
Shipped: | 2021-09-01 |
Hetero_hetero
EDJ-MED-7889e8da-4
0.808
EDJ-MED-be9e6f63-4
0.808
EDJ-MED-378a25ea-29
0.789
PET-UNK-19e211a9-9
0.783
EDJ-MED-7889e8da-6
0.771
EDJ-MED-378a25ea-9
0.771
EDJ-MED-378a25ea-21
0.766
EDJ-MED-378a25ea-1
0.766
EDJ-MED-be9e6f63-2
0.762
EDJ-MED-7889e8da-2
0.762
EDJ-MED-378a25ea-7
0.759
EDJ-MED-be9e6f63-3
0.757
EDJ-MED-378a25ea-25
0.757
MAT-POS-c7726e07-7
0.757
MAT-POS-c7726e07-8
0.757
EDJ-MED-378a25ea-11
0.748
EDJ-MED-4f4dd660-2
0.743
PET-UNK-19e211a9-5
0.743
EDJ-MED-378a25ea-23
0.743
MAT-POS-22373164-1
0.743
MAT-POS-22373164-2
0.743
EDJ-MED-378a25ea-18
0.734
MAT-POS-e194df51-2
0.733
MAT-POS-e194df51-1
0.733
MAT-POS-dc2604c4-1
0.733
EDJ-MED-4f4dd660-4
0.730
MAT-POS-22373164-3
0.730
EDJ-MED-378a25ea-4
0.730
ALP-POS-6f6ae286-4
0.725
EDJ-MED-378a25ea-17
0.723
EDJ-MED-378a25ea-27
0.723
EDJ-MED-4f4dd660-6
0.717
EDJ-MED-378a25ea-33
0.717
MAT-POS-22373164-4
0.714
PET-UNK-19e211a9-7
0.712
EDJ-MED-378a25ea-13
0.711
EDJ-MED-378a25ea-31
0.711
EDJ-MED-378a25ea-15
0.704
MAT-POS-4223bc15-12
0.697
PET-UNK-19e211a9-6
0.696
EDJ-MED-378a25ea-3
0.696
MAT-POS-81ae2990-9
0.688
MAT-POS-b4d6b7fc-9
0.688
MAT-POS-5cd9ea36-5
0.685
EDJ-MED-378a25ea-10
0.685
PET-UNK-c6bcc80b-8
0.684
PET-UNK-c6bcc80b-1
0.684
PET-UNK-19e211a9-8
0.681
MAT-POS-5cd9ea36-6
0.681
MAT-POS-bf364d7a-9
0.681
MAT-POS-bf364d7a-10
0.681
EDJ-MED-378a25ea-12
0.676
MAT-POS-bf364d7a-11
0.675
MAT-POS-5cd9ea36-7
0.675
MAT-POS-bf364d7a-12
0.675
JOH-SUS-07b743f6-3
0.673
PET-UNK-19e211a9-10
0.673
EDJ-MED-378a25ea-26
0.673
MAT-POS-2e8b2191-9
0.673
MAT-POS-97ec4bd1-2
0.673
MAT-POS-78ab8081-6
0.673
MAT-POS-e36d57d9-1
0.673
MAT-POS-78ab8081-2
0.669
EDJ-MED-378a25ea-30
0.667
EDJ-MED-378a25ea-28
0.664
PET-UNK-19e211a9-4
0.664
EDJ-MED-378a25ea-2
0.661
MAT-POS-78ab8081-4
0.661
EDJ-MED-378a25ea-6
0.661
EDJ-MED-378a25ea-24
0.661
EDJ-MED-378a25ea-22
0.661
EDJ-MED-378a25ea-8
0.655
ALP-POS-07e1ed01-2
0.655
PET-UNK-94036022-1
0.655
PET-UNK-94036022-8
0.655
XIA-UNK-284f966f-1
0.655
ALE-ALC-159be365-1
0.652
ALP-POS-07e1ed01-1
0.646
MAT-POS-dc2604c4-3
0.646
MAT-POS-777f5926-3
0.646
MAT-POS-777f5926-4
0.646
PET-UNK-615ad708-1
0.643
PET-UNK-19e211a9-3
0.643
MAT-POS-bfd29aac-1
0.643
PET-UNK-19e211a9-1
0.643
PET-UNK-615ad708-4
0.643
ALE-ALC-6d799671-1
0.641
EDJ-MED-378a25ea-20
0.641
ALE-ALC-40a91b97-1
0.641
PET-UNK-19e211a9-2
0.640
MAT-POS-bfd29aac-2
0.640
EDJ-MED-378a25ea-34
0.639
ALE-ALC-b4762a05-1
0.637
ALE-ALC-1b189c66-1
0.637
ALE-ALC-3d276b90-1
0.637
EDJ-MED-378a25ea-14
0.633
EDJ-MED-378a25ea-16
0.633
MAT-POS-b4d6b7fc-8
0.628
MAT-POS-81ae2990-7
0.628
JOH-UNI-2440d4f3-2
0.628