BBP-21643 Red
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3ccc(F)cc3N)CC2)n1
0.341
Platform Score
2D Structure
C22H27FN6 | Exact mass: 394.2281
Key Metrics
-7.3
Vina (kcal/mol)
#1019
Docking Rank
1
Hinge Binder
83
TPSA
394
MW
3
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.30
kcal/mol (molecular docking)
| Docking Rank | #1019 of 1,249 |
| Consensus Score | 0.2585 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Negative |
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 394.50 Da |
| TPSA | 82.9 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 4.27 |
| Fsp3 | 0.364 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.563 |
| SA Score | 2.71 (1=easy, 10=hard) |
| CNS MPO | 1.75 / 4.0 |
| Formula | C22H27FN6 |
| Exact Mass | 394.2281 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6288 |
| Best Source Rank | #851 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CARPFVAVBODNCF-UHFFFAOYSA-N |
| Filter Pass | Yes |