BBP-21654 Yellow
Cc1cc(N(C)c2ncnc(N3CCN(c4ncc(Cl)cc4F)CC3)c2C)n[nH]1
0.512
Platform Score
2D Structure
C19H22ClFN8 | Exact mass: 416.164
Key Metrics
-6.3
Vina (kcal/mol)
#3097
Docking Rank
1
Hinge Binder
77
TPSA
417
MW
1
HBD
3.1
SlogP
Display Controls
PLK4 Docking Result
-6.30
kcal/mol (molecular docking)
| Docking Rank | #3097 of 1,249 |
| Consensus Score | 0.0945 |
| 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 | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 416.89 Da |
| TPSA | 77.1 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 3.10 |
| Fsp3 | 0.368 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.700 |
| SA Score | 3.04 (1=easy, 10=hard) |
| CNS MPO | 2.91 / 4.0 |
| Formula | C19H22ClFN8 |
| Exact Mass | 416.164 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6256 |
| Best Source Rank | #863 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | AQXILBTWIDJSFG-UHFFFAOYSA-N |
| Filter Pass | Yes |