BBP-19651 Yellow
Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCCc3nc(C4CC4)ccc32)n1
0.539
Platform Score
2D Structure
C21H24N6 | Exact mass: 360.2062
Key Metrics
-7.0
Vina (kcal/mol)
#1835
Docking Rank
1
Hinge Binder
79
TPSA
360
MW
2
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.04
kcal/mol (molecular docking)
| Docking Rank | #1835 of 1,249 |
| Consensus Score | 0.2160 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.6 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 360.47 Da |
| TPSA | 79.4 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.30 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 4 |
| Rings | 5 (3 aromatic) |
| QED | 0.725 |
| SA Score | 3.52 (1=easy, 10=hard) |
| CNS MPO | 2.35 / 4.0 |
| Formula | C21H24N6 |
| Exact Mass | 360.2062 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCCC4CC(C5CC5)CCC43)C2)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6568 |
| Best Source Rank | #551 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | MXZFXGPRHVKXOH-UHFFFAOYSA-N |
| Filter Pass | Yes |