BBP-19791 Yellow
Cc1cc(C)c(Cc2nc(Nc3cc(C)[nH]n3)cc(C3CCOC3)n2)c(C)c1
0.507
Platform Score
2D Structure
C22H27N5O | Exact mass: 377.2216
Key Metrics
-7.3
Vina (kcal/mol)
#1022
Docking Rank
1
Hinge Binder
76
TPSA
377
MW
2
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.30
kcal/mol (molecular docking)
| Docking Rank | #1022 of 1,249 |
| Consensus Score | 0.2584 |
| 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 | 377.49 Da |
| TPSA | 75.7 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.27 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.694 |
| SA Score | 3.35 (1=easy, 10=hard) |
| CNS MPO | 2.29 / 4.0 |
| Formula | C22H27N5O |
| Exact Mass | 377.2216 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6420 |
| Best Source Rank | #707 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SOOTWNTWBKRROS-UHFFFAOYSA-N |
| Filter Pass | Yes |