Molecular Properties | |
SMILES: | O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1 |
MW: | 370.08 |
Fraction sp3: | 0.17 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 85.25 |
cLogP: | 2.23 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
MolPort: | MolPort-047-548-088 |
Activity Data | |
IC50 (µM) - Fluorescence: | 82.1185141893301 |
IC50 (µM) - RapidFire: | 99.0 |
Order Status | |
Ordered: | 2020-07-09 |
Synthesis Location: | enamine |
Shipped: | 2020-08-05 |
betalactam
Singel acyclic N-N bonds
b-lactam
MAT-POS-3b92565d-12
1.000
MAT-POS-3b92565d-11
0.687
JAN-GHE-74b8b0cb-1
0.681
BAR-COM-0f94fc3d-12
0.625
MAT-POS-c478e61b-2
0.566
JAN-GHE-5a013bed-2
0.541
ALP-POS-a30bcdb4-1
0.531
RAL-THA-065e0743-2
0.505
MAT-POS-3b92565d-10
0.479
MAT-POS-3b92565d-9
0.466
TRY-UNI-2eddb1ff-7
0.465
WIL-MOD-03b86a88-1
0.465
BEN-DND-b89db3f2-3
0.464
ALP-POS-3b848b35-2
0.462
EDJ-MED-7320d5d2-1
0.462
MAT-POS-3b92565d-3
0.462
BAR-COM-0f94fc3d-32
0.459
MAT-POS-3b92565d-6
0.452
JAN-GHE-f4ca5a00-7
0.447
ALF-EVA-0b412456-4
0.444
ALF-EVA-0b412456-5
0.440
DAR-DIA-667e571f-1
0.430
ALF-EVA-0b412456-1
0.430
ALF-EVA-0b412456-2
0.427
ALF-EVA-0b412456-3
0.418
JAN-GHE-74b8b0cb-2
0.416
ALF-EVA-0b412456-6
0.414
ALF-EVA-0b412456-7
0.412
ALF-EVA-0b412456-8
0.400
ALP-POS-8ed8d9ec-3
0.398
KRI-MAR-d2e3ef86-2
0.398
BAR-COM-0f94fc3d-24
0.388
DAR-DIA-667e571f-4
0.386
MAT-POS-9ff17035-1
0.384
JAN-GHE-f4ca5a00-3
0.377
DAR-DIA-667e571f-3
0.375
DAR-DIA-667e571f-2
0.370
DAR-DIA-667e571f-5
0.365
BAR-COM-0f94fc3d-37
0.364
DAR-DIA-23e5a6a0-30
0.364
JAN-GHE-f4ca5a00-1
0.364
PET-UNK-cf04cb02-1
0.364
DAR-DIA-667e571f-7
0.364
JAN-GHE-f4ca5a00-9
0.362
DAR-DIA-23e5a6a0-24
0.358
DAR-DIA-667e571f-6
0.357
MAT-POS-06036648-8
0.355
JAN-GHE-5a013bed-3
0.350
BAR-COM-0f94fc3d-42
0.349
ALP-POS-a3de0cb1-12
0.345
DAR-DIA-53551c05-13
0.344
DAR-DIA-23e5a6a0-26
0.342
ERI-UCB-ce40166b-5
0.342
DAR-DIA-23e5a6a0-22
0.336
ALP-POS-3fc1724e-2
0.336
ERI-UCB-ce40166b-17
0.336
ALP-POS-a30bcdb4-2
0.333
RAL-THA-901e9a10-6
0.333
BAR-COM-0f94fc3d-10
0.330
BAR-COM-0f94fc3d-8
0.324
RAL-THA-901e9a10-1
0.324
BAR-COM-0f94fc3d-29
0.321
RAL-THA-901e9a10-5
0.321
DAR-DIA-23e5a6a0-28
0.319
RAL-THA-901e9a10-2
0.318
MAR-UCB-ad2ff052-2
0.316
ALF-EVA-650655fc-1
0.314
MAR-UCB-ad2ff052-1
0.312
RAL-THA-901e9a10-4
0.310
RAL-THA-901e9a10-3
0.310
TRY-UNI-2eddb1ff-6
0.310
ALP-POS-3fc1724e-6
0.309
RAL-MED-2de63afb-6
0.307
TRY-UNI-2eddb1ff-8
0.306
ALF-EVA-650655fc-2
0.304
ALP-POS-8ed8d9ec-14
0.303
JAN-GHE-5a013bed-4
0.302
TRY-UNI-69298daf-6
0.302
WIL-MOD-03b86a88-4
0.300
TAT-ENA-80bfd3e5-33
0.300
ALF-EVA-650655fc-3
0.299
ALP-POS-bad7201a-8
0.299
JAN-GHE-f4ca5a00-8
0.299
ALP-POS-a3de0cb1-7
0.298
RAL-MED-2de63afb-1
0.298
BAR-COM-4e090d3a-39
0.298
RAL-MED-2de63afb-14
0.295
MAT-POS-53907a1c-3
0.295
JAN-GHE-f4ca5a00-14
0.294
ALP-POS-bad7201a-7
0.294
MAT-POS-bfb445d4-2
0.294
RAL-THA-901e9a10-7
0.294
BRU-LEF-c49414a7-1
0.294
ALF-EVA-650655fc-4
0.293
RYA-UNI-8a7f7a0d-1
0.293
RAL-MED-2de63afb-2
0.292
TRY-UNI-69298daf-4
0.292
ALF-EVA-650655fc-6
0.290
TRY-UNI-bbd40bb4-1
0.290
JAN-GHE-f4ca5a00-15
0.289