BBP-18608 Yellow
Cc1cc(-c2cnn3c(Nc4cc(C5CC5)[nH]n4)cc(C)nc23)cc(C)n1
0.475
Platform Score
2D Structure
C20H21N7 | Exact mass: 359.1858
Key Metrics
-6.7
Vina (kcal/mol)
#2771
Docking Rank
1
Hinge Binder
84
TPSA
359
MW
2
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-6.66
kcal/mol (molecular docking)
| Docking Rank | #2771 of 1,249 |
| Consensus Score | 0.1535 |
| 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 0.7 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 71.5 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 | 359.44 Da |
| TPSA | 83.8 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.06 |
| Fsp3 | 0.300 |
| Rotatable Bonds | 4 |
| Rings | 5 (4 aromatic) |
| QED | 0.574 |
| SA Score | 2.85 (1=easy, 10=hard) |
| CNS MPO | 2.42 / 4.0 |
| Formula | C20H21N7 |
| Exact Mass | 359.1858 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC3C(CC4CCC(C5CC5)C4)CCCC23)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.5586 |
| Best Source Rank | #446 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | JFPXLZNEMRDTFJ-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.