BBP-20413 Yellow
CCN(c1cc(C)[nH]n1)c1nc(N2CCC(c3cc(F)c(F)cn3)CC2)ncc1Cl
0.489
Platform Score
2D Structure
C20H22ClF2N7 | Exact mass: 433.1593
Key Metrics
-6.4
Vina (kcal/mol)
#3031
Docking Rank
1
Hinge Binder
74
TPSA
434
MW
1
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-6.42
kcal/mol (molecular docking)
| Docking Rank | #3031 of 1,249 |
| Consensus Score | 0.1144 |
| 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 | 433.89 Da |
| TPSA | 73.8 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 4.38 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.643 |
| SA Score | 3.29 (1=easy, 10=hard) |
| CNS MPO | 2.19 / 4.0 |
| Formula | C20H22ClF2N7 |
| Exact Mass | 433.1593 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6708 |
| Best Source Rank | #496 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SUVPUYJMKMEMNV-UHFFFAOYSA-N |
| Filter Pass | Yes |