Molecular Properties | |
SMILES: | Cc1ccncc1NC(=O)Cc1cccc(I)c1 |
MW: | 352.175 |
Fraction sp3: | 0.14 |
HBA: | 2 |
HBD: | 1 |
Rotatable Bonds: | 3 |
TPSA: | 41.99 |
cLogP: | 3.17582 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Enamine Extended REAL: | s_22____3391102____7107428 |
Mcule: | MCULE-6703422585 |
MolPort: | MolPort-047-553-883 |
Activity Data | |
IC50 (µM) - RapidFire: | 69.091894221808 |
Order Status | |
Ordered: | 2020-05-17 |
Synthesis Location: | enamine |
Shipped: | 2020-06-16 |
iodine
Filter9_metal
aryl iodide
unacceptable atoms
ALE-HEI-f28a35b5-9
EDJ-MED-e58735b6-2
0.700
ALP-POS-95b75b4d-2
0.700
TRY-UNI-714a760b-6
0.700
ALP-POS-95b75b4d-1
0.689
JAN-GHE-83b26c96-12
0.689
ALP-POS-95b75b4d-3
0.683
JAN-GHE-83b26c96-14
0.683
DAR-DIA-0cde14eb-76
0.683
EDJ-MED-e58735b6-1
0.667
ANN-UNI-98d2bf15-2
0.656
TRY-UNI-714a760b-20
0.646
EDJ-MED-e58735b6-3
0.636
DAR-DIA-0cde14eb-78
0.636
DAR-DIA-0cde14eb-79
0.636
DAR-DIA-0cde14eb-4
0.632
DAR-DIA-0cde14eb-3
0.632
TRY-UNI-714a760b-5
0.627
ANN-UNI-98d2bf15-5
0.627
DAR-DIA-0cde14eb-1
0.627
ALP-POS-95b75b4d-4
0.627
DAR-DIA-0cde14eb-2
0.618
EDJ-MED-e58735b6-4
0.614
DAR-DIA-0cde14eb-77
0.609
DAR-DIA-0cde14eb-14
0.606
SAD-SAT-7d5528d9-1
0.575
JAN-GHE-83b26c96-11
0.574
BRU-LEF-c49414a7-1
0.568
RAL-THA-901e9a10-7
0.568
TRY-UNI-2eddb1ff-2
0.554
EDG-MED-0da5ad92-8
0.554
MIH-UNI-6b9ca91a-1
0.547
TRY-UNI-2eddb1ff-1
0.536
VLA-UCB-00f2c2b3-2
0.528
GAB-REV-70cc3ca5-20
0.522
RAL-THA-6b94ceba-6
0.521
VLA-UCB-00f2c2b3-1
0.521
MAK-UNK-6ca90168-26
0.517
EDJ-MED-c9f55a56-1
0.515
ALP-POS-f13221e1-4
0.514
GAB-REV-70cc3ca5-18
0.514
JOH-UNI-abfda500-6
0.507
ANN-UNI-98d2bf15-1
0.507
BEN-DND-93268d01-6
0.507
RAL-THA-6b94ceba-7
0.507
ALE-HEI-f28a35b5-3
0.500
MAT-POS-c9973a83-1
0.500
WIL-MOD-03b86a88-3
0.493
WIL-MOD-03b86a88-5
0.493
DAR-DIA-0cde14eb-64
0.493
ALE-HEI-f28a35b5-12
0.492
MAT-POS-590ac91e-11
0.492
ASH-SAT-43770c7d-9
0.492
NAU-LAT-0543f7f2-7
0.487
WIL-MOD-03b86a88-6
0.487
RAL-THA-6b94ceba-13
0.486
GAB-REV-70cc3ca5-13
0.486
NAU-LAT-0543f7f2-6
0.481
RAL-THA-6b94ceba-5
0.480
RAL-THA-6b94ceba-15
0.480
EDG-MED-0da5ad92-6
0.478
BAR-COM-0f94fc3d-28
0.474
MAT-POS-e501d84c-1
0.474
RAL-THA-6b94ceba-12
0.474
RAL-THA-6b94ceba-14
0.474
RAL-THA-6b94ceba-16
0.474
DAR-DIA-0cde14eb-61
0.473
MAT-POS-590ac91e-10
0.471
MAT-POS-590ac91e-6
0.470
PET-SGC-6e7c5dc0-1
0.470
RAL-THA-6b94ceba-8
0.468
DAR-DIA-0cde14eb-62
0.467
DAR-DIA-0cde14eb-63
0.467
MAK-UNK-6435e6c2-8
0.464
AAR-POS-d2a4d1df-3
0.464
RAL-THA-901e9a10-8
0.463
MAT-POS-044491d2-4
0.463
RAL-THA-6b94ceba-10
0.463
RAL-THA-6b94ceba-9
0.462
WIL-MOD-03b86a88-2
0.462
THO-SYG-cc9e9a11-2
0.461
GAB-REV-70cc3ca5-23
0.461
BEN-DND-93268d01-7
0.458
BEN-DND-93268d01-5
0.457
BEN-DND-93268d01-13
0.457
RAL-THA-901e9a10-1
0.457
MAT-POS-044491d2-7
0.457
GAB-REV-70cc3ca5-21
0.456
RAL-THA-6b94ceba-11
0.456
RIT-AID-a492ba81-1
0.453
ALP-POS-95b75b4d-9
0.452
MAT-POS-044491d2-3
0.451
NAU-LAT-0543f7f2-8
0.451
MAT-POS-044491d2-1
0.451
BEN-DND-93268d01-4
0.451
ALE-HEI-f28a35b5-10
0.449
BEN-DND-93268d01-10
0.449
MAT-POS-590ac91e-24
0.449
ALP-POS-95b75b4d-8
0.449
SAM-UNK-2684b532-13
0.449
DAR-DIA-0cde14eb-74
0.449