BBP-19500 Yellow
Cc1cc(N(C)c2nc(N3CCC(Oc4cc(F)ccc4F)CC3)ncc2Cl)n[nH]1
0.522
Platform Score
2D Structure
C20H21ClF2N6O | Exact mass: 434.1433
Key Metrics
-7.0
Vina (kcal/mol)
#1821
Docking Rank
1
Hinge Binder
70
TPSA
435
MW
1
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.05
kcal/mol (molecular docking)
| Docking Rank | #1821 of 1,249 |
| Consensus Score | 0.2165 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (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 | 434.88 Da |
| TPSA | 70.2 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 4.25 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.647 |
| SA Score | 3.01 (1=easy, 10=hard) |
| CNS MPO | 2.29 / 4.0 |
| Formula | C20H21ClF2N6O |
| Exact Mass | 434.1433 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6728 |
| Best Source Rank | #381 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RXDAXDBQCGXRRU-UHFFFAOYSA-N |
| Filter Pass | Yes |