Molecular Properties | |
SMILES: | Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1 |
MW: | 330.837 |
Fraction sp3: | 0.5 |
HBA: | 3 |
HBD: | 0 |
Rotatable Bonds: | 3 |
TPSA: | 57.69 |
cLogP: | 1.37514 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✔️ |
Source | |
Enamine BB: | EN300-22818 |
Enamine SCR: | Z166605410 |
Enamine REAL: | Z166605410 |
Enamine Extended REAL: | m_270062____7595242____8147258 |
Mcule: | MCULE-7926314722 |
MolPort: | MolPort-002-470-576 |
Activity Data | |
IC50 (µM) - Fluorescence: | 14.2164854520191 |
IC50 (µM) - RapidFire: | 1.62336890299448 |
Trypsin IC50 (µM): | 99.0 |
pIC50 (µM) - Fluorescence | 4.84720775504424 |
Average Inhibition @ 50 µM - Fluorescence: | 101.1492 |
Average Inhibition @ 20 µM - RapidFire: | 90.8478520270466 |
Average Inhibition @ 50 µM - RapidFire: | 96.2866818206516 |
Relative Solubility @ 20 µM: | 0.99 |
Relative Solubility @ 100 µM: | 0.98 |
Order Status | |
Ordered: | 2020-04-17 |
Synthesis Location: | enamine |
Shipped: | 2020-05-07 |
Hetero_hetero
AAR-POS-d2a4d1df-1
MAR-TRE-6a44bbf2-13
1.000
AAR-POS-0daf6b7e-3
1.000
AAR-POS-d2a4d1df-36
0.661
MAR-TRE-6a44bbf2-68
0.550
MAR-LAB-efb042c5-5
0.550
AAR-POS-d2a4d1df-27
0.550
NAU-LAT-f723e322-5
0.548
MAR-TRE-6a44bbf2-26
0.524
MAK-UNK-7c9d1431-8
0.524
SAD-SAT-2ceae68f-3
0.519
MAK-UNK-7c9d1431-12
0.516
SAD-SAT-9a6c5cf3-7
0.500
MAK-UNK-3f402c2b-17
0.500
AAR-POS-d2a4d1df-34
0.500
MAR-TRE-6a44bbf2-8
0.500
MAR-TRE-6a44bbf2-45
0.493
MAK-UNK-7c9d1431-30
0.493
MAK-UNK-7c9d1431-11
0.493
MAR-TRE-6a44bbf2-65
0.493
TAT-ENA-80bfd3e5-43
0.493
NIM-UNI-05f93fcc-7
0.486
SAD-SAT-bc31ec01-5
0.484
MAK-UNK-d4768348-1
0.476
JAR-IMP-ed466bb3-19
0.473
NIM-UNI-05f93fcc-11
0.471
AAR-POS-d2a4d1df-37
0.471
MAR-TRE-6a44bbf2-7
0.471
MAR-TRE-6a44bbf2-32
0.470
ABB-MCD-f8003a30-1
0.470
MAR-TRE-6a44bbf2-78
0.469
MAK-UNK-7c9d1431-13
0.469
MAK-UNK-7c9d1431-9
0.468
MAR-TRE-6a44bbf2-21
0.468
LON-WEI-8f408cad-4
0.462
MAR-TRE-6a44bbf2-18
0.462
AAR-POS-d2a4d1df-23
0.462
AAR-POS-d2a4d1df-44
0.460
MAK-UNK-7c9d1431-17
0.455
KAY-MCD-d0fe5261-1
0.453
AAR-POS-0daf6b7e-15
0.453
AAR-POS-d2a4d1df-22
0.453
MAR-TRE-6a44bbf2-58
0.453
SAD-SAT-3a925b8b-2
0.453
MAT-POS-ee51dedd-2
0.453
MAR-TRE-6a44bbf2-52
0.453
LON-WEI-8f408cad-3
0.453
MAK-UNK-7c9d1431-19
0.449
MAK-UNK-7c9d1431-10
0.448
AAR-POS-d2a4d1df-32
0.446
LON-WEI-8f408cad-2
0.446
MAR-TRE-6a44bbf2-4
0.446
NIM-UNI-05f93fcc-1
0.446
MAK-UNK-d4768348-7
0.439
MAR-TRE-6a44bbf2-24
0.439
MAK-UNK-7c9d1431-22
0.435
MAK-UNK-7c9d1431-6
0.433
MAK-UNK-c74072e5-8
0.433
SAD-SAT-3a925b8b-9
0.431
MAK-UNK-d4768348-4
0.431
MAK-UNK-7c9d1431-7
0.431
MAR-TRE-6a44bbf2-49
0.431
MAK-UNK-7c9d1431-5
0.431
MAR-TRE-6a44bbf2-31
0.431
SAD-SAT-3a925b8b-7
0.426
SAD-SAT-bc31ec01-4
0.426
JAN-GHE-4287bd1a-1
0.426
MAK-UNK-d4768348-8
0.424
SAD-SAT-3a925b8b-6
0.424
MAK-UNK-d4768348-2
0.424
MAK-UNK-d4768348-5
0.424
SAD-SAT-3a925b8b-3
0.424
JAR-IMP-ed466bb3-15
0.419
BEN-DND-76ad4ac9-10
0.419
MAK-UNK-d4768348-3
0.418
BEN-DND-76ad4ac9-11
0.417
IND-SYN-6c8299e8-2
0.417
MAK-UNK-7c9d1431-3
0.417
MAK-UNK-7c9d1431-4
0.417
TAT-ENA-80bfd3e5-25
0.417
BEN-DND-76ad4ac9-14
0.417
SAD-SAT-2ceae68f-5
0.415
SWA-SYN-d2e6fa14-5
0.413
SWA-SYN-6423ea73-5
0.413
MAK-UNK-d4768348-9
0.408
NIM-UNI-310206f0-67
0.408
MAK-UNK-7c9d1431-1
0.405
MAR-TRE-6a44bbf2-38
0.405
NIM-UNI-05f93fcc-2
0.405
MAR-TRE-6a44bbf2-28
0.403
MAK-UNK-7c9d1431-23
0.403
BEN-DND-76ad4ac9-12
0.403
BEN-DND-76ad4ac9-13
0.403
NIM-UNI-310206f0-69
0.400
NIM-UNI-05f93fcc-14
0.400
NIM-UNI-05f93fcc-6
0.397
NIM-UNI-05f93fcc-15
0.397
SAD-SAT-9a6c5cf3-2
0.395
SAD-SAT-bc31ec01-10
0.395
NIM-UNI-310206f0-70
0.395
MAR-TRE-6a44bbf2-36
0.395