BBP-21198 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)n1
0.524
Platform Score
2D Structure
C22H23F2N5O | Exact mass: 411.1871
Key Metrics
-7.2
Vina (kcal/mol)
#1221
Docking Rank
1
Hinge Binder
74
TPSA
411
MW
2
HBD
4.5
SlogP
Display Controls
PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
| Docking Rank | #1221 of 1,249 |
| Consensus Score | 0.2474 |
| 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 | 411.46 Da |
| TPSA | 73.9 A^2 |
| HBD | 2 |
| HBA | 4 |
| SlogP | 4.46 |
| Fsp3 | 0.318 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.665 |
| SA Score | 2.67 (1=easy, 10=hard) |
| CNS MPO | 1.98 / 4.0 |
| Formula | C22H23F2N5O |
| Exact Mass | 411.1871 |
Classification
| Scaffold (Murcko) | CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.7006 |
| Best Source Rank | #365 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | WNZVDWFSKNMGRK-UHFFFAOYSA-N |
| Filter Pass | Yes |