BBP-26092 Yellow
Cc1cc(Nc2cc(N(C)C)nc(N(C)c3c(F)cc(C4CCN(C)CC4)cc3F)n2)n[nH]1
0.509
Platform Score
2D Structure
C23H30F2N8 | Exact mass: 456.2561
Key Metrics
-6.9
Vina (kcal/mol)
#2273
Docking Rank
1
Hinge Binder
76
TPSA
457
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-6.89
kcal/mol (molecular docking)
| Docking Rank | #2273 of 1,249 |
| Consensus Score | 0.1915 |
| 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 | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 456.55 Da |
| TPSA | 76.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.17 |
| Fsp3 | 0.435 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.577 |
| SA Score | 3.15 (1=easy, 10=hard) |
| CNS MPO | 1.77 / 4.0 |
| Formula | C23H30F2N8 |
| Exact Mass | 456.2561 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v33 |
| Best Source Score | 0.7692 |
| Best Source Rank | #210 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | HTGPGAKFDOKTLK-UHFFFAOYSA-N |
| Filter Pass | Yes |