Molecule Details
| Molecular Properties | |
| SMILES: | O=C(Cc1cccc(Cl)c1)Nc1nncs1 |
| MW: | 253.01 |
| Fraction sp3: | 0.1 |
| HBA: | 4 |
| HBD: | 1 |
| Rotatable Bonds: | 3 |
| TPSA: | 54.88 |
| cLogP: | 2.37 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Source | |
| Enamine REAL: | Z1079615644 |
| Enamine Extended REAL: | s_22____998706____3020518 |
| Mcule Ultimate: | DKVAXQGRMWRKTF-UHFFFAOYSA-N |
| MolPort: | MolPort-047-549-553 |
| Activity Data | |
| Average Inhibition @ 20 µM - Fluorescence: | -9.944688 |
| Average Inhibition @ 50 µM - Fluorescence: | -3.049 |
| Relative Solubility @ 20 µM: | 1.0 |
| Relative Solubility @ 100 µM: | 0.78 |
| Order Status | |
| Ordered: | 2020-05-17 |
| Synthesis Location: | enamine |
| Shipped: | 2020-06-24 |
AAR-POS-d2a4d1df-1
JAN-GHE-5a013bed-7
1.000
JAG-UCB-cedd89ab-3
0.630
NAU-LAT-e1818702-7
0.557
JAG-UCB-a3ef7265-17
0.557
JAN-GHE-5a013bed-6
0.542
JAN-GHE-5a013bed-9
0.517
PET-UNK-8df914d1-4
0.508
JAN-GHE-5a013bed-11
0.500
MIC-UNK-66895286-1
0.500
EDG-MED-0da5ad92-2
0.500
EDG-MED-0da5ad92-15
0.492
JAN-GHE-5a013bed-5
0.492
JAG-UCB-a3ef7265-15
0.484
EDG-MED-0da5ad92-16
0.484
EDJ-MED-49816e9b-2
0.484
EDG-MED-0da5ad92-12
0.477
EDJ-MED-49816e9b-5
0.477
JAN-GHE-5a013bed-8
0.476
JAN-GHE-f4ca5a00-12
0.471
NAU-LAT-e1818702-1
0.471
PET-UNK-8df914d1-3
0.470
JAN-GHE-5a013bed-1
0.469
JAN-GHE-5a013bed-10
0.469
EDG-MED-0da5ad92-18
0.463
EDG-MED-0da5ad92-21
0.462
ALP-POS-95b75b4d-8
0.462
SAM-UNK-2684b532-13
0.462
EDG-MED-0da5ad92-13
0.462
EDJ-MED-c8e7a002-7
0.458
AGN-NEW-c7b24fe3-4
0.456
AGN-NEW-c7b24fe3-5
0.456
ANN-UNI-98d2bf15-3
0.456
ALP-POS-95b75b4d-6
0.455
EDG-MED-0da5ad92-14
0.455
EDJ-MED-49816e9b-3
0.455
MAK-UNK-6ca90168-23
0.449
TRY-UNI-714a760b-6
0.448
NAU-LAT-e1818702-9
0.444
EDJ-MED-50fe53e8-2
0.444
NAU-LAT-e1818702-8
0.444
MAT-POS-f7918075-6
0.444
MAT-POS-3cc264b0-1
0.444
EDJ-MED-50fe53e8-1
0.444
SAM-UNK-2684b532-11
0.443
ABI-SAT-4d06482b-2
0.441
EDJ-MED-c8e7a002-17
0.438
PET-UNK-e44ffd04-1
0.437
NAU-LAT-a5c7d7cb-12
0.437
EDG-MED-0da5ad92-17
0.435
TRY-UNI-714a760b-3
0.435
AGN-NEW-c7b24fe3-1
0.429
EDJ-MED-c8e7a002-4
0.427
MAT-POS-bb423b95-5
0.423
PET-UNK-8df914d1-5
0.423
JAN-GHE-f4ca5a00-16
0.423
SAM-UNK-2684b532-12
0.423
MIC-UNK-d935700b-1
0.423
EDJ-MED-c8e7a002-8
0.419
EDJ-MED-c8e7a002-10
0.419
MAT-POS-199e2e7c-2
0.419
JAN-GHE-5a013bed-4
0.418
MAT-POS-bb423b95-6
0.417
VLA-UCB-00f2c2b3-7
0.417
ALP-POS-95b75b4d-7
0.417
JOH-UNI-6fede743-3
0.417
NAU-LAT-a5c7d7cb-10
0.417
ADA-UCB-6c2cb422-1
0.417
EDJ-MED-c8e7a002-11
0.417
ALP-POS-3b848b35-3
0.417
MIC-UNK-8971c93c-1
0.413
MAT-POS-f7918075-4
0.413
EDJ-MED-c8e7a002-15
0.413
JOH-UNI-6fede743-2
0.413
MAT-POS-bb423b95-9
0.411
MAT-POS-4211dce8-1
0.411
PET-UNK-8df914d1-2
0.411
MAT-POS-bb423b95-1
0.411
EDJ-MED-c8e7a002-12
0.411
ALP-POS-95b75b4d-5
0.411
MAT-POS-bb423b95-4
0.411
MIC-UNK-50cce87d-2
0.411
EDJ-MED-50fe53e8-3
0.411
MAT-POS-500ca5bf-2
0.409
MIC-UNK-42806bd5-1
0.409
ALP-POS-90e38439-2
0.409
JOH-UNI-6fede743-4
0.405
EDJ-MED-c8e7a002-13
0.405
EDJ-MED-a364e151-3
0.405
EDJ-MED-c8e7a002-14
0.405
MAT-POS-e1b5ac6b-1
0.405
NAU-LAT-a5c7d7cb-11
0.405
MAT-POS-bb423b95-3
0.405
EDJ-MED-50fe53e8-4
0.405
ALP-POS-0c2c77e1-1
0.405
MIC-UNK-42806bd5-2
0.403
MIC-UNK-fc94cdb5-1
0.403
ALP-POS-8b8a49e1-5
0.403
ALP-POS-90e38439-3
0.403
EDJ-MED-c8e7a002-9
0.400
MAT-POS-199e2e7c-1
0.400