BBP-21243 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(C(=O)c3cc(C)n(C)c3)CC2)n1
0.526
Platform Score
2D Structure
C22H28N6O | Exact mass: 392.2325
Key Metrics
-6.8
Vina (kcal/mol)
#2401
Docking Rank
1
Hinge Binder
79
TPSA
393
MW
2
HBD
3.8
SlogP
Display Controls
PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
| Docking Rank | #2401 of 1,249 |
| Consensus Score | 0.1829 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (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 | 392.51 Da |
| TPSA | 78.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 3.83 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.707 |
| SA Score | 2.94 (1=easy, 10=hard) |
| CNS MPO | 2.37 / 4.0 |
| Formula | C22H28N6O |
| Exact Mass | 392.2325 |
Classification
| Scaffold (Murcko) | CC(C1CCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6944 |
| Best Source Rank | #419 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CTBBHGKYWYHYID-UHFFFAOYSA-N |
| Filter Pass | Yes |