Molecular Properties | |
SMILES: | C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C#N)c1 |
MW: | 484.23 |
Fraction sp3: | 0.24 |
HBA: | 4 |
HBD: | 1 |
Rotatable Bonds: | 8 |
TPSA: | 86.09 |
cLogP: | 5.01 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
Source | |
MolPort: | MolPort-047-547-965 |
Activity Data | |
IC50 (µM) - Fluorescence: | 7.47776972047852 |
IC50 (µM) - RapidFire: | 2.46751520366239 |
Trypsin IC50 (µM): | 99.0 |
Order Status | |
Ordered: | 2020-06-15 |
Synthesis Location: | enamine |
Shipped: | 2020-07-08 |
Long aliphatic chain
LON-WEI-babf2c61-7
0.879
LON-WEI-babf2c61-2
0.772
LON-WEI-babf2c61-4
0.763
LON-WEI-babf2c61-1
0.747
PAU-WEI-5b8d5051-1
0.698
LON-POS-586a7c45-1
0.698
LON-WEI-adc59df6-47
0.698
LON-WEI-babf2c61-14
0.696
LON-WEI-babf2c61-8
0.677
LON-WEI-babf2c61-6
0.673
LON-WEI-babf2c61-5
0.653
LON-WEI-babf2c61-9
0.608
ALP-POS-02c6a514-33
0.589
PET-UNK-7d68125a-2
0.566
PET-UNK-7d68125a-3
0.566
JOE-NOR-4e4adc6b-1
0.561
LON-WEI-2e27a2e5-2
0.558
PET-UNK-7d68125a-4
0.557
ALP-POS-02c6a514-12
0.546
PET-UNK-7d68125a-1
0.541
PAU-WEI-5b8d5051-2
0.538
ALP-POS-02c6a514-11
0.538
LON-WEI-babf2c61-13
0.537
ALP-UNI-c3ef0aba-3
0.536
DAR-DIA-48c639f7-11
0.532
DAR-DIA-48c639f7-16
0.531
ALP-POS-02c6a514-26
0.528
ALP-POS-95f71980-21
0.528
LON-WEI-2e27a2e5-1
0.528
MAT-POS-f2460aef-2
0.528
MAT-POS-f2460aef-1
0.528
ALP-POS-02c6a514-25
0.523
LON-WEI-babf2c61-12
0.518
DAR-DIA-48c639f7-15
0.518
PET-UNK-48ab5cd7-3
0.514
ALP-POS-305f6ec3-46
0.514
ALP-POS-d0876c20-17
0.509
ALP-POS-95f71980-2
0.509
ALP-POS-95f71980-17
0.509
DAR-DIA-48c639f7-10
0.509
PET-UNK-48ab5cd7-1
0.509
LON-WEI-babf2c61-11
0.509
ALP-POS-305f6ec3-6
0.509
ALP-POS-95f71980-25
0.509
MAT-POS-f2460aef-5
0.509
ALP-POS-305f6ec3-49
0.505
ALP-POS-95f71980-4
0.505
ALP-POS-305f6ec3-59
0.505
ALP-POS-02c6a514-52
0.505
ALP-POS-95f71980-23
0.504
ALP-POS-95f71980-29
0.504
DAR-DIA-48c639f7-12
0.504
DAR-DIA-48c639f7-18
0.504
ALP-POS-02c6a514-51
0.504
ALP-POS-305f6ec3-44
0.500
PET-UNK-48ab5cd7-2
0.500
ALP-POS-02c6a514-22
0.500
ALP-POS-305f6ec3-27
0.500
ALP-POS-305f6ec3-41
0.500
ALP-POS-305f6ec3-33
0.496
PET-UNK-48ab5cd7-6
0.496
ALP-POS-02c6a514-6
0.496
ALP-POS-02c6a514-46
0.496
ALP-POS-02c6a514-49
0.496
ALP-POS-305f6ec3-14
0.496
ALP-POS-95f71980-7
0.496
ALP-POS-305f6ec3-55
0.496
ALP-POS-95f71980-22
0.496
ALP-POS-95f71980-24
0.496
ALP-POS-305f6ec3-48
0.496
ALP-POS-02c6a514-50
0.496
MAT-POS-f2460aef-3
0.496
MAT-POS-f2460aef-4
0.496
MAT-POS-02ae579f-1
0.495
ALP-POS-305f6ec3-54
0.491
ALP-POS-305f6ec3-50
0.491
ALP-POS-305f6ec3-20
0.491
ALP-POS-305f6ec3-2
0.491
ALP-POS-305f6ec3-56
0.491
ALP-POS-95f71980-6
0.491
ALP-POS-305f6ec3-4
0.487
ALP-POS-305f6ec3-23
0.487
ALP-POS-305f6ec3-39
0.487
ALP-POS-305f6ec3-38
0.487
ALP-POS-305f6ec3-40
0.487
ALP-POS-305f6ec3-3
0.487
ALP-POS-305f6ec3-52
0.487
DAR-DIA-48c639f7-9
0.486
ALP-POS-305f6ec3-17
0.483
ALP-POS-305f6ec3-28
0.483
ALP-POS-305f6ec3-57
0.483
LON-WEI-babf2c61-10
0.482
ALP-POS-02c6a514-17
0.479
ALP-POS-02c6a514-40
0.479
ALP-POS-95f71980-18
0.479
ALP-POS-305f6ec3-19
0.479
ALP-POS-02c6a514-39
0.478
ALP-POS-d0876c20-5
0.478
ALP-POS-b0bc6a46-24
0.478
CHE-UNK-ae827f53-1
0.475