BBP-20470 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cccnc3C3CC3)C2)n1
0.543
Platform Score
2D Structure
C23H28N6 | Exact mass: 388.2375
Key Metrics
-6.3
Vina (kcal/mol)
#3095
Docking Rank
1
Hinge Binder
70
TPSA
389
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-6.31
kcal/mol (molecular docking)
| Docking Rank | #3095 of 1,249 |
| Consensus Score | 0.0958 |
| 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 | Negative |
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 388.52 Da |
| TPSA | 69.7 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.43 |
| Fsp3 | 0.435 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.654 |
| SA Score | 3.28 (1=easy, 10=hard) |
| CNS MPO | 2.21 / 4.0 |
| Formula | C23H28N6 |
| Exact Mass | 388.2375 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCC(CC4CCCCC4C4CC4)C3)C2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6626 |
| Best Source Rank | #558 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | QNNWALCMCXBPDB-UHFFFAOYSA-N |
| Filter Pass | Yes |