Molecular Properties | |
SMILES: | O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1 |
MW: | 440.02 |
Fraction sp3: | 0.06 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 5 |
TPSA: | 97.16 |
cLogP: | 5.87 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-4021325393 |
MolPort: | MolPort-002-926-623 |
Activity Data | |
IC50 (µM) - Fluorescence: | 6.26234482950641 |
IC50 (µM) - RapidFire: | 0.218571601053188 |
Order Status | |
Shipped: | 2020-11-17 |
nitro group
Oxygen-nitrogen single bond
aromatic NO2
Dye 16 (1)
LON-WEI-4d77710c-69
1.000
LON-WEI-5e7d1b3e-23
0.374
LON-WEI-4d77710c-23
0.374
WIL-UNI-5578df48-19
0.293
WIL-UNI-5578df48-21
0.287
GAB-FAC-0d239413-1
0.287
LON-WEI-adc59df6-15
0.282
MAR-UCB-195bc32d-32
0.281
WIL-UNI-5578df48-22
0.276
SID-ELM-b654bfa2-3
0.265
LON-WEI-4d77710c-67
0.262
LON-WEI-5e7d1b3e-67
0.262
DAR-DIA-0cde14eb-5
0.260
TRY-UNI-714a760b-23
0.260
LON-WEI-5e7d1b3e-71
0.260
LON-WEI-4d77710c-71
0.260
SID-ELM-8b394441-1
0.258
DAR-DIA-0cde14eb-6
0.257
DAR-DIA-0cde14eb-7
0.257
DAR-DIA-0cde14eb-50
0.257
TRY-UNI-714a760b-24
0.255
DAR-DIA-0cde14eb-52
0.255
DAR-DIA-0cde14eb-51
0.255
AAR-POS-dddeddbf-4
0.252
DAR-DIA-0cde14eb-76
0.252
ALP-POS-95b75b4d-3
0.252
JAN-GHE-83b26c96-14
0.252
DAR-DIA-0cde14eb-9
0.252
DAR-DIA-0cde14eb-54
0.250
SID-ELM-8b394441-7
0.250
DAR-DIA-23aa0b97-11
0.248
JOH-UNI-abfda500-7
0.248
DAR-DIA-0cde14eb-8
0.245
TRY-UNI-714a760b-9
0.245
CAS-DEP-167c18e3-4
0.245
SID-ELM-b654bfa2-1
0.245
DAR-DIA-0cde14eb-53
0.243
GAB-FAC-da17721d-1
0.243
SID-ELM-b654bfa2-2
0.242
RAL-THA-2d450e86-31
0.241
TRY-UNI-714a760b-12
0.240
JAG-UCB-cedd89ab-8
0.240
DAR-DIA-0cde14eb-37
0.239
DAR-DIA-0cde14eb-36
0.239
DAR-DIA-0cde14eb-35
0.239
WIL-UNI-5578df48-38
0.239
JOH-UNI-61f30276-4
0.239
MAK-UNK-10dfa458-24
0.236
ROD-LAS-d5538ff9-9
0.236
WIL-UNI-5578df48-12
0.235
DAR-DIA-0cde14eb-39
0.235
SID-ELM-8b394441-5
0.235
WIL-UNI-5578df48-9
0.234
SAD-SAT-689b7d5a-5
0.234
JOR-UNI-61e7b1d5-2
0.232
WAR-XCH-eb7b662f-1
0.232
DAR-DIA-23aa0b97-5
0.232
ANN-UNI-26382800-4
0.232
SID-ELM-8b394441-3
0.232
BEN-VAN-ed886787-17
0.230
SID-ELM-8b394441-6
0.230
SAD-SAT-24589cd1-1
0.229
BAR-COM-21d20d65-9
0.229
WIL-UNI-5578df48-24
0.229
STE-LAU-aafa5dff-1
0.229
BAR-COM-5694a99d-2
0.229
WAR-XCH-eb7b662f-6
0.229
DAR-DIA-0cde14eb-38
0.228
HAN-NEW-5f56c3bc-1
0.227
SAD-SAT-689b7d5a-8
0.226
NIC-UNI-0cb6411b-1
0.226
KEI-TRE-d5e2018a-94
0.226
DAR-DIA-23aa0b97-8
0.225
WIL-UNI-5578df48-13
0.225
JAG-UCB-cedd89ab-7
0.224
SID-ELM-2583a2cd-11
0.223
SID-ELM-2583a2cd-10
0.223
MAK-UNK-30aad1f1-9
0.223
MAT-POS-b5746674-73
0.223
HUB-UNK-9845d277-3
0.222
LON-WEI-4d77710c-6
0.222
LON-WEI-5e7d1b3e-6
0.222
LON-WEI-5e7d1b3e-61
0.222
LON-WEI-4d77710c-61
0.222
DAR-DIA-03336633-4
0.222
BAR-COM-21d20d65-1
0.221
BAR-COM-21d20d65-7
0.221
JIA-UNI-12b1f9ae-1
0.221
MAK-UNK-129dcd6f-5
0.220
CAS-DEP-751a2458-3
0.219
BAR-COM-5694a99d-3
0.218
MAK-UNK-129dcd6f-6
0.218
ALP-POS-88a7a97e-20
0.217
SAM-UNK-2684b532-12
0.217
PET-SGC-0f1d26ed-1
0.217
JIN-POS-6dc588a4-4
0.217
SID-ELM-b654bfa2-18
0.217
TRY-UNI-714a760b-4
0.216
DAR-DIA-23aa0b97-14
0.216
ALE-HEI-f28a35b5-1
0.216