BBP-18749 Yellow
Cc1cc(N(C)c2nc(N3CC(C)C(c4ccc(F)cc4)C3)ncc2Cl)n[nH]1
0.494
Platform Score
2D Structure
C20H22ClFN6 | Exact mass: 400.1579
Key Metrics
-6.7
Vina (kcal/mol)
#2690
Docking Rank
1
Hinge Binder
61
TPSA
401
MW
1
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-6.71
kcal/mol (molecular docking)
| Docking Rank | #2690 of 1,249 |
| Consensus Score | 0.1608 |
| 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 | 400.89 Da |
| TPSA | 60.9 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 4.31 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.707 |
| SA Score | 3.76 (1=easy, 10=hard) |
| CNS MPO | 2.63 / 4.0 |
| Formula | C20H22ClFN6 |
| Exact Mass | 400.1579 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.5355 |
| Best Source Rank | #596 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VPSRNSFHRDQKAT-UHFFFAOYSA-N |
| Filter Pass | Yes |