Molecule Details
| Molecular Properties | |
| SMILES: | N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@@H](C(=O)Nc3cncc4ccccc34)C2)CC1 |
| MW: | 480.1 |
| Fraction sp3: | 0.29 |
| HBA: | 5 |
| HBD: | 1 |
| Rotatable Bonds: | 5 |
| TPSA: | 103.16 |
| cLogP: | 4.06 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Activity Data | |
| IC50 (µM) - Fluorescence: | 4.11286755485816 |
| Order Status | |
| Ordered: | 2021-07-15 |
| Synthesis Location: | enamine |
| Shipped: | 2021-07-28 |
Hetero_hetero
MAT-POS-dc2604c4-1
MAT-POS-e194df51-1
1.000
MAT-POS-e194df51-2
1.000
MAT-POS-4223bc15-12
0.946
MAT-POS-5cd9ea36-5
0.926
MAT-POS-bf364d7a-9
0.897
MAT-POS-5cd9ea36-6
0.897
MAT-POS-bf364d7a-10
0.897
JOH-SUS-07b743f6-3
0.894
MAT-POS-bf364d7a-11
0.888
MAT-POS-5cd9ea36-7
0.888
MAT-POS-bf364d7a-12
0.888
MAT-POS-777f5926-4
0.875
MAT-POS-dc2604c4-3
0.875
MAT-POS-777f5926-3
0.875
ALP-POS-07e1ed01-1
0.875
XIA-UNK-284f966f-1
0.872
PET-UNK-94036022-1
0.872
PET-UNK-94036022-8
0.872
ALP-POS-07e1ed01-2
0.866
JOH-SUS-07b743f6-6
0.833
PET-UNK-ff046148-1
0.821
PET-UNK-615ad708-2
0.821
PET-UNK-615ad708-5
0.821
JOH-SUS-07b743f6-1
0.808
MAT-POS-5cd9ea36-9
0.804
MAT-POS-5cd9ea36-10
0.804
MAT-POS-dd1fff26-1
0.804
MAT-POS-dd1fff26-2
0.804
EDJ-MED-7889e8da-4
0.802
EDJ-MED-be9e6f63-4
0.802
JOH-SUS-07b743f6-2
0.800
MAT-POS-5cd9ea36-8
0.800
ALP-POS-c56c1477-1
0.794
BRU-THA-4b053743-1
0.794
XIA-UNK-c8ef6831-1
0.788
ALP-POS-395d3f9b-1
0.788
MAT-POS-4223bc15-6
0.785
MAT-POS-dc2604c4-2
0.782
MAT-POS-5cd9ea36-24
0.781
MAT-POS-bf364d7a-8
0.780
EDJ-MED-76744c27-4
0.780
ALF-EVA-07677224-7
0.780
MAT-POS-bf364d7a-7
0.780
MAT-POS-81ae2990-9
0.780
MAT-POS-b4d6b7fc-9
0.780
EDJ-MED-be9e6f63-2
0.772
EDJ-MED-7889e8da-2
0.772
BRU-THA-d60fe444-1
0.768
ALF-EVA-07677224-9
0.762
EDJ-MED-76744c27-6
0.758
MAT-POS-dc2604c4-4
0.758
PET-UNK-af70882d-4
0.755
EDJ-MED-4fff0a85-3
0.755
MAT-POS-bf364d7a-1
0.755
MAT-POS-bf364d7a-2
0.755
MAT-POS-4223bc15-5
0.753
EDJ-MED-378a25ea-25
0.750
MAT-POS-c7726e07-8
0.750
MAT-POS-c7726e07-7
0.750
EDJ-MED-be9e6f63-3
0.750
EDJ-MED-378a25ea-9
0.748
EDJ-MED-378a25ea-12
0.748
EDJ-MED-7889e8da-6
0.748
PET-UNK-af70882d-2
0.747
EDJ-MED-76744c27-3
0.745
PET-UNK-af70882d-1
0.743
MAT-POS-bf364d7a-6
0.743
MAT-POS-bf364d7a-5
0.743
EDJ-MED-76744c27-1
0.743
MAT-POS-5cd9ea36-1
0.743
EDJ-MED-378a25ea-10
0.740
EDJ-MED-378a25ea-11
0.740
PET-UNK-af70882d-3
0.737
EDJ-MED-76744c27-5
0.737
EDJ-MED-7f6e5b75-1
0.737
MAT-POS-22373164-2
0.736
MAT-POS-5cd9ea36-12
0.735
ALP-POS-6f6ae286-4
0.733
EDJ-MED-be9e6f63-1
0.733
EDJ-MED-4fff0a85-2
0.733
MAT-POS-5cd9ea36-11
0.733
MAT-POS-4223bc15-4
0.733
EDJ-MED-378a25ea-2
0.729
MAT-POS-78ab8081-4
0.729
PET-UNK-2337ec19-1
0.728
PET-UNK-2337ec19-3
0.728
PET-UNK-19e211a9-9
0.726
PET-UNK-19e211a9-10
0.726
MAT-POS-2e8b2191-9
0.726
EDJ-MED-378a25ea-26
0.726
EDJ-MED-378a25ea-1
0.726
EDJ-MED-378a25ea-18
0.726
EDJ-MED-378a25ea-21
0.726
MAT-POS-97ec4bd1-2
0.726
MAT-POS-78ab8081-6
0.726
MAT-POS-e36d57d9-1
0.726
EDJ-MED-4fff0a85-4
0.725
MAT-POS-bf364d7a-3
0.725
MAT-POS-bf364d7a-4
0.725
PET-UNK-de87a406-1
0.723