BBP-23780 Red
CC(O)C1(C)CCN(c2nc(F)c(C3CC3)c(Nc3cc[nH]n3)n2)CC1
0.323
Platform Score
2D Structure
C18H25FN6O | Exact mass: 360.2074
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
90
TPSA
360
MW
3
HBD
2.9
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- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 360.44 Da |
| TPSA | 90.0 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 2.95 |
| Fsp3 | 0.611 |
| Rotatable Bonds | 5 |
| Rings | 4 (2 aromatic) |
| QED | 0.711 |
| SA Score | 4.06 (1=easy, 10=hard) |
| CNS MPO | 2.54 / 4.0 |
| Formula | C18H25FN6O |
| Exact Mass | 360.2074 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CC3)C(CC3CCCC3)C2)CC1 |
| Source Versions | v21 |
| Best Source Score | - |
| Best Source Rank | #434 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | ADXZERLPHALHRW-UHFFFAOYSA-N |
| Filter Pass | Yes |