BBP-18379 Yellow
CC(=O)Nc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ncc(F)cc2C)c1
0.475
Platform Score
2D Structure
C20H20FN5O | Exact mass: 365.1652
Key Metrics
-7.0
Vina (kcal/mol)
#1951
Docking Rank
1
Hinge Binder
83
TPSA
365
MW
3
HBD
4.5
SlogP
Display Controls
PLK4 Docking Result
-7.00
kcal/mol (molecular docking)
| Docking Rank | #1951 of 1,249 |
| Consensus Score | 0.2095 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.6 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 75.0 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.75 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 365.41 Da |
| TPSA | 82.7 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 4.50 |
| Fsp3 | 0.250 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.622 |
| SA Score | 2.65 (1=easy, 10=hard) |
| CNS MPO | 1.84 / 4.0 |
| Formula | C20H20FN5O |
| Exact Mass | 365.1652 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCCC(CC3CCC(C4CC4)C3)C2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.6060 |
| Best Source Rank | #174 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SLVUIYYZEFPZCS-UHFFFAOYSA-N |
| Filter Pass | Yes |
Retrosynthetic Analysis
Retrosynthetic analysis not yet run for this compound.
About
Retrosynthetic analysis decomposes the target molecule into purchasable building blocks using learned reaction templates.
A feasible route means the molecule can theoretically be synthesized from commercially available starting materials.
Min steps indicates the shortest synthesis route found.