Molecular Properties | |
SMILES: | CCCCN(CCNC(=O)Nc1cn(C)c(=O)c2ccccc12)Cc1ccco1 |
MW: | 396.22 |
Fraction sp3: | 0.36 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 79.51 |
cLogP: | 3.56 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4989122897 |
MolPort: | MolPort-007-582-669 |
Activity Data | |
IC50 (µM) - RapidFire: | 99.0 |
Order Status | |
Shipped: | 2020-11-17 |
Filter82_pyridinium
Long aliphatic chain
MAT-POS-b5746674-34
1.000
LON-WEI-4d77710c-50
1.000
MAT-POS-2492181e-3
0.642
MAT-POS-b5746674-35
0.638
LON-WEI-5e7d1b3e-39
0.511
LON-WEI-4d77710c-39
0.511
MAT-POS-2492181e-2
0.494
LON-WEI-4d77710c-57
0.490
LON-WEI-5e7d1b3e-57
0.490
MAT-POS-b5746674-38
0.490
MAT-POS-2492181e-1
0.473
LON-WEI-5e7d1b3e-52
0.473
LON-WEI-4d77710c-52
0.473
LON-WEI-4d77710c-31
0.468
MAT-POS-2492181e-5
0.468
LON-WEI-5e7d1b3e-31
0.468
LON-WEI-5e7d1b3e-59
0.462
MAT-POS-b5746674-37
0.462
LON-WEI-4d77710c-59
0.462
LON-WEI-5e7d1b3e-7
0.441
LON-WEI-4d77710c-7
0.441
MAT-POS-b5746674-98
0.441
LON-WEI-4d77710c-49
0.436
LON-WEI-5e7d1b3e-49
0.436
MAT-POS-2492181e-12
0.433
LON-WEI-5e7d1b3e-1
0.420
LON-WEI-4d77710c-1
0.420
LON-WEI-5e7d1b3e-37
0.400
LON-WEI-4d77710c-37
0.400
LON-WEI-5e7d1b3e-44
0.400
LON-WEI-4d77710c-44
0.400
LON-WEI-4d77710c-38
0.398
LON-WEI-5e7d1b3e-38
0.398
MAT-POS-b5746674-102
0.398
MAT-POS-b5746674-36
0.398
LON-WEI-5e7d1b3e-45
0.398
LON-WEI-4d77710c-45
0.398
MAT-POS-af71705c-1
0.398
LON-WEI-4d77710c-12
0.394
LON-WEI-5e7d1b3e-12
0.394
MAT-POS-b5746674-42
0.392
LON-WEI-5e7d1b3e-47
0.392
LON-WEI-4d77710c-47
0.392
MAT-POS-4211dce8-1
0.389
LON-WEI-5e7d1b3e-6
0.385
LON-WEI-4d77710c-6
0.385
LON-WEI-4d77710c-46
0.379
MAT-POS-b5746674-97
0.379
LON-WEI-5e7d1b3e-46
0.379
LON-WEI-5e7d1b3e-5
0.374
LON-WEI-4d77710c-5
0.374
LON-WEI-5e7d1b3e-18
0.374
LON-WEI-4d77710c-18
0.374
LON-WEI-5e7d1b3e-23
0.370
LON-WEI-5e7d1b3e-36
0.370
LON-WEI-4d77710c-23
0.370
LON-WEI-4d77710c-36
0.370
MAT-POS-3b92565d-7
0.356
MAT-POS-3b92565d-8
0.350
MAT-POS-b5746674-100
0.333
LON-WEI-4d77710c-16
0.333
MAT-POS-2492181e-11
0.333
LON-WEI-4d77710c-15
0.333
LON-WEI-5e7d1b3e-15
0.333
LON-WEI-5e7d1b3e-16
0.333
MAT-POS-b5746674-109
0.333
MAT-POS-2492181e-6
0.330
LON-WEI-5e7d1b3e-60
0.330
LON-WEI-4d77710c-60
0.330
MAT-POS-2492181e-10
0.325
LON-WEI-4d77710c-51
0.324
LON-WEI-5e7d1b3e-51
0.324
LON-WEI-5e7d1b3e-33
0.324
LON-WEI-4d77710c-33
0.324
MAT-POS-2492181e-7
0.318
MAT-POS-2492181e-4
0.312
LON-WEI-5e7d1b3e-17
0.312
LON-WEI-4d77710c-17
0.312
MAT-POS-3b92565d-9
0.304
LON-WEI-4d77710c-20
0.304
LON-WEI-5e7d1b3e-20
0.304
LON-WEI-4d77710c-48
0.302
LON-WEI-5e7d1b3e-48
0.302
LON-WEI-4d77710c-40
0.301
LON-WEI-5e7d1b3e-40
0.301
UNK-UNK-2ede4078-72
0.292
LON-WEI-4d77710c-55
0.291
LON-WEI-5e7d1b3e-55
0.291
LON-WEI-4d77710c-13
0.288
LON-WEI-5e7d1b3e-13
0.288
LON-WEI-5e7d1b3e-28
0.276
LON-WEI-4d77710c-28
0.276
UNK-UNK-2ede4078-36
0.270
MIC-UNK-bcd487e9-5
0.270
TAT-ENA-80bfd3e5-28
0.269
LON-WEI-4d77710c-56
0.268
LON-WEI-5e7d1b3e-56
0.268
LON-WEI-4d77710c-9
0.266
LON-WEI-5e7d1b3e-9
0.266
MAT-POS-b5746674-106
0.264