BBP-21458 Yellow
Cc1cc(Nc2cc(-c3cnc(C4CC4)nc3C)cc(C3CCNC3)c2)n[nH]1
0.530
Platform Score
2D Structure
C22H26N6 | Exact mass: 374.2219
Key Metrics
-6.7
Vina (kcal/mol)
#2647
Docking Rank
1
Hinge Binder
79
TPSA
374
MW
3
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-6.74
kcal/mol (molecular docking)
| Docking Rank | #2647 of 1,249 |
| Consensus Score | 0.1662 |
| 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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 374.49 Da |
| TPSA | 78.5 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 4.18 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.624 |
| SA Score | 3.35 (1=easy, 10=hard) |
| CNS MPO | 1.99 / 4.0 |
| Formula | C22H26N6 |
| Exact Mass | 374.2219 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(C3CCCC3)CC(C3CCC(C4CC4)CC3)C2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.6640 |
| Best Source Rank | #652 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XWVAUMJJZWLVFB-UHFFFAOYSA-N |
| Filter Pass | Yes |