Molecule Details
| Molecular Properties | |
| SMILES: | N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CCS(=O)(=O)CC1 |
| MW: | 572.1 |
| Fraction sp3: | 0.35 |
| HBA: | 7 |
| HBD: | 1 |
| Rotatable Bonds: | 5 |
| TPSA: | 137.3 |
| cLogP: | 3.47 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Activity Data | |
| IC50 (µM) - Fluorescence: | 0.129838944138018 |
| Order Status | |
| Ordered: | 2021-07-11 |
| Synthesis Location: | enamine |
| Shipped: | 2021-08-11 |
Hetero_hetero
MAT-POS-5cd9ea36-7
1.000
MAT-POS-bf364d7a-12
1.000
MAT-POS-dc2604c4-1
0.888
MAT-POS-e194df51-1
0.888
MAT-POS-e194df51-2
0.888
MAT-POS-5cd9ea36-5
0.863
MAT-POS-4223bc15-12
0.861
MAT-POS-bf364d7a-9
0.821
MAT-POS-5cd9ea36-6
0.821
MAT-POS-bf364d7a-10
0.821
JOH-SUS-07b743f6-3
0.816
ALP-POS-07e1ed01-2
0.810
MAT-POS-777f5926-4
0.800
MAT-POS-dc2604c4-3
0.800
MAT-POS-777f5926-3
0.800
ALP-POS-07e1ed01-1
0.800
XIA-UNK-284f966f-1
0.779
PET-UNK-94036022-1
0.779
PET-UNK-94036022-8
0.779
JOH-SUS-07b743f6-6
0.762
JOH-SUS-07b743f6-1
0.757
PET-UNK-ff046148-1
0.750
PET-UNK-615ad708-2
0.750
PET-UNK-615ad708-5
0.750
EDJ-MED-4fff0a85-3
0.741
MAT-POS-bf364d7a-1
0.741
MAT-POS-bf364d7a-2
0.741
MAT-POS-5cd9ea36-9
0.736
MAT-POS-5cd9ea36-10
0.736
MAT-POS-dd1fff26-1
0.736
MAT-POS-dd1fff26-2
0.736
JOH-SUS-07b743f6-2
0.734
MAT-POS-5cd9ea36-8
0.734
XIA-UNK-c8ef6831-1
0.722
ALP-POS-395d3f9b-1
0.722
MAT-POS-dc2604c4-2
0.718
EDJ-MED-7889e8da-4
0.717
EDJ-MED-be9e6f63-4
0.717
MAT-POS-4223bc15-6
0.716
MAT-POS-bf364d7a-8
0.716
EDJ-MED-76744c27-4
0.716
ALF-EVA-07677224-7
0.716
MAT-POS-bf364d7a-7
0.716
MAT-POS-5cd9ea36-24
0.714
EDJ-MED-4fff0a85-4
0.713
MAT-POS-bf364d7a-3
0.713
MAT-POS-bf364d7a-4
0.713
ALP-POS-c56c1477-1
0.710
BRU-THA-4b053743-1
0.710
BRU-THA-d60fe444-1
0.702
ALF-EVA-07677224-9
0.700
MAT-POS-81ae2990-9
0.700
MAT-POS-b4d6b7fc-9
0.700
EDJ-MED-76744c27-6
0.694
MAT-POS-dc2604c4-4
0.694
EDJ-MED-be9e6f63-2
0.694
EDJ-MED-7889e8da-2
0.694
PET-UNK-af70882d-4
0.692
MAT-POS-4223bc15-5
0.689
MAT-POS-5cd9ea36-11
0.688
PET-UNK-af70882d-2
0.685
EDJ-MED-76744c27-3
0.682
PET-UNK-af70882d-1
0.682
MAT-POS-bf364d7a-6
0.682
MAT-POS-bf364d7a-5
0.682
EDJ-MED-76744c27-1
0.682
MAT-POS-5cd9ea36-1
0.682
PET-UNK-af70882d-3
0.676
EDJ-MED-76744c27-5
0.676
EDJ-MED-7f6e5b75-1
0.676
MAT-POS-5cd9ea36-12
0.676
ALP-POS-6f6ae286-4
0.675
EDJ-MED-be9e6f63-1
0.675
EDJ-MED-378a25ea-25
0.675
MAT-POS-c7726e07-8
0.675
MAT-POS-c7726e07-7
0.675
EDJ-MED-be9e6f63-3
0.675
EDJ-MED-4fff0a85-2
0.673
MAT-POS-4223bc15-4
0.673
EDJ-MED-378a25ea-9
0.673
EDJ-MED-378a25ea-12
0.673
EDJ-MED-7889e8da-6
0.673
PET-UNK-d61f3ea6-3
0.670
PET-UNK-19e211a9-9
0.670
MAT-POS-97ec4bd1-2
0.670
EDJ-MED-378a25ea-10
0.667
EDJ-MED-378a25ea-11
0.667
MAT-POS-22373164-2
0.664
PET-UNK-de87a406-1
0.664
ANN-CHE-e1757302-4
0.661
PET-UNK-19e211a9-4
0.661
EDJ-MED-378a25ea-2
0.658
MAT-POS-78ab8081-4
0.658
ANN-CHE-e1757302-1
0.658
ANN-CHE-e1757302-2
0.658
MAT-POS-4223bc15-14
0.658
ALF-EVA-0e90125c-4
0.658
PET-UNK-19e211a9-10
0.655
MAT-POS-2e8b2191-9
0.655
EDJ-MED-378a25ea-26
0.655