BBP-22519 Green
Cc1nc(N2CCN(c3cc(F)ccc3F)CC2)cnc1Nc1cc(C2CC2)[nH]n1
0.540
Platform Score
2D Structure
C21H23F2N7 | Exact mass: 411.1983
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
411
MW
2
HBD
3.7
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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 | 411.46 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.73 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.667 |
| SA Score | 2.75 (1=easy, 10=hard) |
| CNS MPO | 2.35 / 4.0 |
| Formula | C21H23F2N7 |
| Exact Mass | 411.1983 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCC(CC4CCC(C5CC5)C4)CC3)CC2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.6704 |
| Best Source Rank | #952 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NTZKRJFBZMLFKM-UHFFFAOYSA-N |
| Filter Pass | Yes |