BBP-20546 Yellow
Cc1cc(N(C)c2ncc(F)c(N3CCC(c4ccccc4C)CC3)n2)n[nH]1
0.548
Platform Score
2D Structure
C21H25FN6 | Exact mass: 380.2125
Key Metrics
-7.0
Vina (kcal/mol)
#1962
Docking Rank
1
Hinge Binder
61
TPSA
380
MW
1
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-7.00
kcal/mol (molecular docking)
| Docking Rank | #1962 of 1,249 |
| Consensus Score | 0.2089 |
| 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 | 380.47 Da |
| TPSA | 60.9 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 4.11 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.738 |
| SA Score | 2.85 (1=easy, 10=hard) |
| CNS MPO | 2.87 / 4.0 |
| Formula | C21H25FN6 |
| Exact Mass | 380.2125 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6505 |
| Best Source Rank | #640 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | QASMCRSODNXGNC-UHFFFAOYSA-N |
| Filter Pass | Yes |