BBP-20357 Yellow
Cc1cc(N(C)c2ncc(F)c(N3CC(c4ccc(F)c(F)c4)C(C)(N(C)C)C3)n2)n[nH]1
0.529
Platform Score
2D Structure
C22H26F3N7 | Exact mass: 445.2202
Key Metrics
-7.4
Vina (kcal/mol)
#816
Docking Rank
1
Hinge Binder
64
TPSA
445
MW
1
HBD
3.6
SlogP
Display Controls
PLK4 Docking Result
-7.38
kcal/mol (molecular docking)
| Docking Rank | #816 of 1,249 |
| Consensus Score | 0.2710 |
| 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 | 445.49 Da |
| TPSA | 64.2 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 3.62 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.647 |
| SA Score | 4.15 (1=easy, 10=hard) |
| CNS MPO | 2.61 / 4.0 |
| Formula | C22H26F3N7 |
| Exact Mass | 445.2202 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6771 |
| Best Source Rank | #436 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RMEFKNHWDQKPPM-UHFFFAOYSA-N |
| Filter Pass | Yes |