BBP-20077 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3c(Cl)cnc(N(C)C)c3F)C2)n1
0.489
Platform Score
2D Structure
C21H25ClFN7 | Exact mass: 429.1844
Key Metrics
-6.7
Vina (kcal/mol)
#2630
Docking Rank
1
Hinge Binder
73
TPSA
430
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-6.75
kcal/mol (molecular docking)
| Docking Rank | #2630 of 1,249 |
| Consensus Score | 0.1680 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (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 | 429.93 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.41 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.625 |
| SA Score | 3.59 (1=easy, 10=hard) |
| CNS MPO | 1.88 / 4.0 |
| Formula | C21H25ClFN7 |
| Exact Mass | 429.1844 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.7299 |
| Best Source Rank | #36 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | LJIXVJOUYJTMBW-UHFFFAOYSA-N |
| Filter Pass | Yes |