BBP-20763 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(c3cc(N4CCN(C)CC4)nc(C)n3)C2)n1
0.496
Platform Score
2D Structure
C25H35N9 | Exact mass: 461.3015
Key Metrics
-7.4
Vina (kcal/mol)
#788
Docking Rank
1
Hinge Binder
89
TPSA
462
MW
2
HBD
3.4
SlogP
Display Controls
PLK4 Docking Result
-7.39
kcal/mol (molecular docking)
| Docking Rank | #788 of 1,249 |
| Consensus Score | 0.2723 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 461.62 Da |
| TPSA | 89.1 A^2 |
| HBD | 2 |
| HBA | 8 |
| SlogP | 3.40 |
| Fsp3 | 0.520 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.598 |
| SA Score | 3.37 (1=easy, 10=hard) |
| CNS MPO | 1.96 / 4.0 |
| Formula | C25H35N9 |
| Exact Mass | 461.3015 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCCC(C3CCCC(C4CCCC(CC5CCCC5)C4)C3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.5997 |
| Best Source Rank | #872 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | OJCUNGIXYMYGQB-UHFFFAOYSA-N |
| Filter Pass | Yes |