BBP-23262 Green
Cc1cc(Nc2cc(C3CCCN(C)C3)nc(N(C)C(=O)c3sccc3C)c2)n[nH]1
0.493
Platform Score
2D Structure
C22H28N6OS | Exact mass: 424.2045
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
77
TPSA
425
MW
2
HBD
4.3
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 | 424.57 Da |
| TPSA | 77.2 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.31 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.638 |
| SA Score | 3.52 (1=easy, 10=hard) |
| CNS MPO | 1.92 / 4.0 |
| Formula | C22H28N6OS |
| Exact Mass | 424.2045 |
Classification
| Scaffold (Murcko) | CC(CC1CC(CC2CCCC2)CC(C2CCCCC2)C1)C1CCCC1 |
| Source Versions | v18 |
| Best Source Score | 0.6781 |
| Best Source Rank | #890 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | UQMGCGXAMKGLFS-UHFFFAOYSA-N |
| Filter Pass | Yes |