BBP-20656 Yellow
Cc1cc(Nc2cc(C3CCCO3)nc(-c3cc(F)cc(F)c3)n2)n[nH]1
0.479
Platform Score
2D Structure
C18H17F2N5O | Exact mass: 357.1401
Key Metrics
-7.1
Vina (kcal/mol)
#1724
Docking Rank
1
Hinge Binder
76
TPSA
357
MW
2
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
-7.08
kcal/mol (molecular docking)
| Docking Rank | #1724 of 1,249 |
| Consensus Score | 0.2219 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 53.3 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 | 357.36 Da |
| TPSA | 75.7 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.05 |
| Fsp3 | 0.278 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.737 |
| SA Score | 3.27 (1=easy, 10=hard) |
| CNS MPO | 2.53 / 4.0 |
| Formula | C18H17F2N5O |
| Exact Mass | 357.1401 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6233 |
| Best Source Rank | #765 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | TXJLDVLHYNHQQE-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.