Molecule Details
| Molecular Properties | |
| SMILES: | N#CCNC(=O)CN1Cc2ccc(Cl)cc2C2(CCN(c3cncc4ccccc34)C2=O)C1 |
| MW: | 459.15 |
| Fraction sp3: | 0.28 |
| HBA: | 5 |
| HBD: | 1 |
| Rotatable Bonds: | 4 |
| TPSA: | 89.33 |
| cLogP: | 3.02 |
| Covalent Warhead: | ✗ |
| Covalent Fragment: | ✗ |
| Activity Data | |
| IC50 (µM) - Fluorescence: | 0.263078440666984 |
| Order Status | |
| Ordered: | 2021-11-07 |
| Synthesis Location: | enamine |
| Shipped: | 2022-01-12 |
cyanohydrin
N-C-Hal or cyano methyl
cyanamide
MAT-POS-e75f6e44-11
0.838
MAT-POS-e75f6e44-1
0.835
MAT-POS-c7726e07-6
0.830
EDJ-MED-8bb691af-4
0.830
LUO-POS-868e8996-11
0.830
MAT-POS-c7726e07-5
0.830
LUO-POS-868e8996-12
0.830
EDJ-MED-6b23330e-5
0.827
MAT-POS-e75f6e44-4
0.827
EDJ-MED-33064c06-16
0.820
MAT-POS-e75f6e44-10
0.820
MAT-POS-e75f6e44-7
0.818
MAT-POS-e75f6e44-17
0.818
MAT-POS-e75f6e44-5
0.816
EDJ-MED-6b23330e-3
0.814
MAT-POS-e75f6e44-6
0.810
MAT-POS-e75f6e44-19
0.810
EDJ-MED-6b23330e-1
0.808
EDJ-MED-6b23330e-2
0.808
EDJ-MED-6b23330e-7
0.808
MAT-POS-e75f6e44-2
0.808
EDJ-MED-6b23330e-4
0.800
MAT-POS-566864e2-1
0.798
ALP-POS-ecbed2ba-12
0.798
BRU-THA-ae0174a8-1
0.798
MAT-POS-566864e2-2
0.798
MAT-POS-69786b79-4
0.792
EDJ-MED-6b23330e-6
0.792
MAT-POS-e75f6e44-12
0.792
MAT-POS-e75f6e44-15
0.792
LUO-POS-e1dab717-19
0.789
MAT-POS-69786b79-3
0.788
MAT-POS-e75f6e44-13
0.775
MAT-POS-e75f6e44-16
0.769
MAT-POS-e75f6e44-14
0.767
MIK-ENA-4a1c9a78-1
0.762
MIK-ENA-1494235a-1
0.762
MIK-ENA-4ed700b1-1
0.762
MAT-POS-69786b79-2
0.762
MAT-POS-e75f6e44-18
0.760
MAT-POS-e75f6e44-20
0.760
MAT-POS-e75f6e44-3
0.755
MAT-POS-e75f6e44-21
0.752
MAT-POS-e75f6e44-8
0.736
MAT-POS-e75f6e44-9
0.736
MIK-ENA-9eb8d9fb-1
0.713
ALP-POS-c3a90b22-6
0.709
ALP-POS-133e7cd9-1
0.706
EDJ-MED-40e596c8-1
0.683
VLA-UNK-3bd6fc51-1
0.676
MAT-POS-ddfe83c6-6
0.673
ALP-POS-c3a90b22-7
0.673
EDJ-MED-40e596c8-3
0.670
EDJ-MED-b6c6ee2b-2
0.651
MAT-POS-38eb6498-5
0.651
MAT-POS-b4d6b7fc-5
0.648
MIK-ENA-4bb8c98f-1
0.648
LUO-POS-b4dec3be-1
0.648
MIK-ENA-610c7cf9-1
0.648
LUO-POS-b4dec3be-2
0.648
EDJ-MED-accc2c4d-1
0.648
EDJ-MED-accc2c4d-3
0.645
LUO-POS-ed2cfb03-2
0.644
EDJ-MED-4cb9dd84-3
0.642
VLA-UNK-5d8210f0-2
0.639
ALP-POS-ecbed2ba-17
0.636
EDJ-MED-40e596c8-2
0.636
ALP-POS-ecbed2ba-7
0.636
MAT-POS-566864e2-4
0.636
MAT-POS-69786b79-1
0.636
LUO-POS-e1dab717-1
0.636
MAT-POS-576f7758-1
0.636
MAT-POS-566864e2-3
0.636
ALP-POS-ecbed2ba-16
0.634
ALP-POS-afe0272e-1
0.632
EDJ-MED-7587a9ee-3
0.631
MAT-POS-96396902-1
0.627
PET-UNK-7e9559de-1
0.627
PET-UNK-7e9559de-4
0.627
ALP-POS-c3a90b22-2
0.624
MIK-ENA-f73d8b60-1
0.622
ALP-POS-ecbed2ba-13
0.616
ALP-POS-ecbed2ba-8
0.616
ALP-POS-ecbed2ba-18
0.615
EDJ-MED-accc2c4d-4
0.615
MAT-POS-b4d6b7fc-7
0.614
ALP-POS-ecbed2ba-4
0.613
EDJ-MED-8bb691af-6
0.613
MIK-ENA-5d9157e9-1
0.613
MIK-ENA-5d9157e9-2
0.613
EDJ-MED-cc48ee33-3
0.609
ALP-POS-c3a90b22-4
0.607
EDJ-MED-59d5ca70-2
0.605
EDJ-MED-33064c06-17
0.605
ALP-POS-ecbed2ba-15
0.605
ALP-POS-ecbed2ba-22
0.605
EDJ-MED-b6c6ee2b-1
0.605
MAT-POS-38eb6498-3
0.605
ALP-POS-ecbed2ba-20
0.604
EDJ-MED-cc48ee33-4
0.604