BBP-23068 Yellow
Cc1cc(Nc2ncnc(C3CCN(C(=O)c4cc(F)ccc4F)CC3)c2C)n[nH]1
0.420
Platform Score
2D Structure
C21H22F2N6O | Exact mass: 412.1823
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
87
TPSA
412
MW
2
HBD
3.9
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 412.44 Da |
| TPSA | 86.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 3.86 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.680 |
| SA Score | 2.71 (1=easy, 10=hard) |
| CNS MPO | 2.11 / 4.0 |
| Formula | C21H22F2N6O |
| Exact Mass | 412.1823 |
Classification
| Scaffold (Murcko) | CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1 |
| Source Versions | v18 |
| Best Source Score | 0.7042 |
| Best Source Rank | #668 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | HIQZKDUPDUEQBH-UHFFFAOYSA-N |
| Filter Pass | Yes |