Molecular Properties | |
SMILES: | C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1 |
MW: | 496.15 |
Fraction sp3: | 0.15 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 86.09 |
cLogP: | 4.73 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
MolPort: | MolPort-047-547-969 |
Activity Data | |
IC50 (µM) - Fluorescence: | 11.1257312439675 |
IC50 (µM) - RapidFire: | 3.01233360874776 |
Trypsin IC50 (µM): | 99.0 |
Order Status | |
Ordered: | 2020-06-15 |
Synthesis Location: | enamine |
Shipped: | 2020-07-08 |
high halogen content (>3)
Long aliphatic chain
LON-WEI-babf2c61-3
0.879
LON-WEI-babf2c61-6
0.774
LON-WEI-babf2c61-8
0.758
LON-WEI-babf2c61-5
0.750
LON-WEI-babf2c61-9
0.701
LON-WEI-babf2c61-2
0.673
LON-WEI-babf2c61-4
0.667
LON-WEI-babf2c61-14
0.657
LON-WEI-babf2c61-1
0.653
LON-WEI-adc59df6-47
0.608
LON-POS-586a7c45-1
0.608
PAU-WEI-5b8d5051-1
0.608
ALP-POS-02c6a514-33
0.513
PET-UNK-7d68125a-3
0.505
PET-UNK-7d68125a-2
0.505
LON-WEI-babf2c61-13
0.505
NIM-NMI-8bb27a2b-24
0.490
LON-WEI-babf2c61-12
0.487
JOE-NOR-4e4adc6b-1
0.487
PET-UNK-7d68125a-1
0.482
ALP-POS-02c6a514-26
0.482
PET-UNK-7d68125a-4
0.482
LON-WEI-2e27a2e5-2
0.482
PET-UNK-48ab5cd7-6
0.479
LON-WEI-babf2c61-11
0.478
DAR-DIA-48c639f7-16
0.475
DAR-DIA-48c639f7-15
0.474
DAR-DIA-48c639f7-11
0.474
ALP-POS-02c6a514-39
0.474
ALP-POS-b0bc6a46-24
0.474
ALP-POS-02c6a514-12
0.474
NIM-NMI-8bb27a2b-16
0.472
ALP-UNI-c3ef0aba-3
0.466
ALP-POS-02c6a514-11
0.464
PAU-WEI-5b8d5051-2
0.464
LON-WEI-2e27a2e5-1
0.456
MAT-POS-f2460aef-2
0.456
MAT-POS-f2460aef-1
0.456
NIM-NMI-8bb27a2b-27
0.456
ALP-POS-95f71980-21
0.456
ALP-UNI-fe744232-3
0.454
ALP-POS-02c6a514-25
0.453
DAR-DIA-48c639f7-10
0.452
LON-WEI-babf2c61-10
0.452
DAR-DIA-48c639f7-12
0.450
DAR-DIA-48c639f7-18
0.450
ALP-POS-305f6ec3-19
0.450
ALP-POS-95f71980-23
0.449
NIM-NMI-8bb27a2b-19
0.449
ALP-POS-02c6a514-43
0.447
ALP-POS-b0bc6a46-27
0.447
NIM-NMI-8bb27a2b-20
0.445
WIL-UNI-354943b6-2
0.445
ALP-POS-780445ae-6
0.445
ALP-POS-305f6ec3-46
0.444
PET-UNK-48ab5cd7-3
0.444
RAL-MED-9a5eb9cb-10
0.441
MAT-POS-f2460aef-5
0.441
PET-UNK-48ab5cd7-1
0.441
ALP-POS-305f6ec3-6
0.441
ALP-POS-95f71980-25
0.441
ALP-POS-d0876c20-17
0.440
ALP-POS-95f71980-2
0.440
ALP-POS-95f71980-17
0.440
ALP-POS-02c6a514-51
0.438
ALP-POS-95f71980-29
0.437
ALP-POS-95f71980-4
0.436
ALP-POS-305f6ec3-49
0.436
ALP-POS-305f6ec3-59
0.436
ALP-POS-02c6a514-52
0.436
CHE-UNK-ae827f53-1
0.435
NIM-NMI-8bb27a2b-18
0.432
NIM-NMI-8bb27a2b-23
0.432
ALP-POS-305f6ec3-41
0.432
ALP-POS-02c6a514-22
0.432
ALP-POS-305f6ec3-27
0.432
ALP-POS-305f6ec3-44
0.432
PET-UNK-48ab5cd7-2
0.432
DAR-DIA-48c639f7-9
0.431
ALP-POS-305f6ec3-33
0.430
RAL-MED-9a5eb9cb-12
0.429
ALP-POS-305f6ec3-14
0.429
MAT-POS-f2460aef-3
0.429
ALP-POS-305f6ec3-55
0.429
ALP-POS-02c6a514-6
0.429
ALP-POS-02c6a514-46
0.429
ALP-POS-02c6a514-49
0.429
ALP-POS-02c6a514-50
0.429
ALP-POS-305f6ec3-48
0.429
MAT-POS-f2460aef-4
0.429
ALP-POS-95f71980-22
0.429
ALP-POS-95f71980-24
0.429
ALP-POS-95f71980-7
0.429
ERI-UCB-fbdd3ea1-4
0.429
ALP-POS-305f6ec3-50
0.426
ALP-POS-305f6ec3-54
0.426
ALP-POS-305f6ec3-20
0.426
ALP-POS-305f6ec3-56
0.425
ALP-POS-95f71980-6
0.425
ALP-POS-305f6ec3-2
0.425