BBP-29220 Yellow
CCc1cc(Nc2ccnc(Nc3cccc(N4CCN(C)CC4)c3)n2)n[nH]1
0.439
Platform Score
2D Structure
C20H26N8 | Exact mass: 378.228
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
85
TPSA
378
MW
3
HBD
3.0
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- (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 | 378.48 Da |
| TPSA | 85.0 A^2 |
| HBD | 3 |
| HBA | 7 |
| SlogP | 3.00 |
| Fsp3 | 0.350 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.608 |
| SA Score | 2.56 (1=easy, 10=hard) |
| CNS MPO | 2.47 / 4.0 |
| Formula | C20H26N8 |
| Exact Mass | 378.228 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCCC(CC3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v9 |
| Best Source Score | 0.5336 |
| Best Source Rank | #15 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | DCOGXRGIYAKFHN-UHFFFAOYSA-N |
| Filter Pass | Yes |