BBP-21110 Red
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3nccc(N(C)C)c3F)C2)c1
0.411
Platform Score
2D Structure
C22H27FN6 | Exact mass: 394.2281
Key Metrics
-7.1
Vina (kcal/mol)
#1680
Docking Rank
1
Hinge Binder
60
TPSA
394
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-7.10
kcal/mol (molecular docking)
| Docking Rank | #1680 of 1,249 |
| Consensus Score | 0.2250 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 394.50 Da |
| TPSA | 60.1 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.36 |
| Fsp3 | 0.364 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.673 |
| SA Score | 3.30 (1=easy, 10=hard) |
| CNS MPO | 2.32 / 4.0 |
| Formula | C22H27FN6 |
| Exact Mass | 394.2281 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.7140 |
| Best Source Rank | #262 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | UIEXGAXBNLUTFK-UHFFFAOYSA-N |
| Filter Pass | Yes |