Molecule Details
| Molecular Properties | |
| SMILES: | O=C1CC(NC(=O)Cc2cccc(Cl)c2)CN1 |
| MW: | 252.07 |
| Fraction sp3: | 0.33 |
| HBA: | 2 |
| HBD: | 2 |
| Rotatable Bonds: | 3 |
| TPSA: | 58.2 |
| cLogP: | 0.89 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Source | |
| Mcule: | MCULE-3728923142 |
| MolPort: | MolPort-047-552-100 |
| Activity Data | |
| IC50 (µM) - RapidFire: | 99.0 |
| Order Status | |
| Ordered: | 2020-07-28 |
| Synthesis Location: | enamine |
| Shipped: | 2020-09-01 |
ALP-POS-90e38439-3
1.000
MIC-UNK-42806bd5-2
1.000
ALP-POS-8b8a49e1-8
0.667
ALP-POS-8b8a49e1-7
0.593
MIC-UNK-fc94cdb5-1
0.574
ALP-POS-90e38439-2
0.532
MIC-UNK-42806bd5-1
0.532
PET-UNK-f92d7c0c-4
0.532
MAT-POS-500ca5bf-2
0.532
PET-UNK-f92d7c0c-5
0.532
PET-UNK-f92d7c0c-1
0.508
PET-UNK-f92d7c0c-6
0.508
ROB-UNI-daaf9793-4
0.500
MIC-UNK-4c7b8ba7-1
0.493
MAT-POS-0bc33984-1
0.485
NAU-LAT-a5c7d7cb-14
0.466
ROB-UNI-daaf9793-2
0.466
RUB-POS-1325a9ea-7
0.459
RUB-POS-1325a9ea-16
0.451
ALP-POS-8b8a49e1-6
0.451
MIC-UNK-8373f97b-5
0.444
MIC-UNK-13557a72-1
0.441
JAN-GHE-5a013bed-11
0.439
RUB-POS-1325a9ea-23
0.438
ALP-POS-90e38439-1
0.438
MIC-UNK-8373f97b-4
0.438
NAU-LAT-a5c7d7cb-13
0.438
VLA-UCB-1dbca3b4-1
0.438
MAT-POS-0bc33984-2
0.435
JAN-GHE-5a013bed-5
0.429
RUB-POS-1325a9ea-6
0.427
RUB-POS-1325a9ea-24
0.425
EDG-MED-0da5ad92-15
0.414
JAN-GHE-5a013bed-9
0.409
JAN-GHE-5a013bed-6
0.409
PET-UNK-158bee2a-2
0.409
MIC-UNK-d935700b-2
0.408
VLA-UNK-411a133b-1
0.406
JAN-GHE-5a013bed-4
0.406
JAN-GHE-5a013bed-7
0.403
NAU-LAT-e1818702-10
0.403
PET-UNK-f92d7c0c-2
0.400
RUB-POS-1325a9ea-20
0.400
EDG-MED-0da5ad92-14
0.400
PET-UNK-f92d7c0c-8
0.400
JAN-GHE-f4ca5a00-12
0.397
NAU-LAT-e1818702-1
0.397
EDG-MED-0da5ad92-2
0.397
JAN-GHE-5a013bed-8
0.397
MIC-UNK-66895286-1
0.397
JAN-GHE-f4ca5a00-16
0.392
JAN-GHE-5a013bed-10
0.391
JIN-POS-6dc588a4-19
0.387
JAN-GHE-f4ca5a00-17
0.387
JOH-UNI-6fede743-3
0.387
MAT-POS-bb423b95-6
0.387
NAM-UNK-f7c77a48-4
0.386
EDJ-MED-49816e9b-2
0.386
EDG-MED-0da5ad92-16
0.386
JAG-UCB-a3ef7265-17
0.386
NAU-LAT-e1818702-7
0.386
SAM-UNK-2684b532-13
0.386
ALP-POS-95b75b4d-8
0.386
EDG-MED-0da5ad92-21
0.386
RUB-POS-1325a9ea-21
0.385
JOH-UNI-abfda500-5
0.384
ANN-UNI-98d2bf15-3
0.384
JOH-UNI-abfda500-4
0.384
EDJ-MED-6e43a462-9
0.382
MAT-POS-bb423b95-4
0.382
ALP-POS-95b75b4d-5
0.382
ALP-POS-95b75b4d-6
0.380
RUB-POS-1325a9ea-1
0.380
MAT-POS-f7918075-7
0.380
EDJ-MED-c292668a-1
0.378
PET-UNK-158bee2a-4
0.377
EDJ-MED-c8e7a002-14
0.377
TRY-UNI-714a760b-6
0.375
MIC-UNK-d935700b-1
0.373
PET-UNK-8df914d1-5
0.373
JIN-POS-6dc588a4-3
0.373
MIC-UNK-b12b7f76-2
0.373
MAT-POS-199e2e7c-2
0.372
EDJ-MED-c8e7a002-16
0.372
JAN-GHE-5a013bed-1
0.371
VLA-UNK-411a133b-2
0.371
SAD-SAT-b55127ae-1
0.371
ABI-SAT-4d06482b-2
0.370
EDG-MED-0da5ad92-18
0.370
JAN-GHE-f4ca5a00-14
0.368
VLA-UCB-00f2c2b3-7
0.368
NAM-UNK-f7c77a48-3
0.368
EDJ-MED-6e43a462-10
0.367
PET-UNK-158bee2a-3
0.366
EDG-MED-0da5ad92-13
0.366
JAG-UCB-a3ef7265-15
0.366
PET-UNK-8df914d1-4
0.366
AGN-NEW-c7b24fe3-4
0.365
AGN-NEW-c7b24fe3-5
0.365
RUB-POS-1325a9ea-22
0.365