BBP-28009 Red
Cc1cc(Nc2nc(N(C)c3c(F)nc(F)n3C)ccc2C2CC2)n[nH]1
0.362
Platform Score
2D Structure
C17H19F2N7 | Exact mass: 359.167
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
75
TPSA
359
MW
2
HBD
3.5
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Positive |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 359.38 Da |
| TPSA | 74.7 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.51 |
| Fsp3 | 0.353 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.729 |
| SA Score | 3.43 (1=easy, 10=hard) |
| CNS MPO | 2.81 / 4.0 |
| Formula | C17H19F2N7 |
| Exact Mass | 359.167 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)C1 |
| Source Versions | v35 |
| Best Source Score | 0.7532 |
| Best Source Rank | #497 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SKXFZAJTHQJEME-UHFFFAOYSA-N |
| Filter Pass | Yes |