BBP-20040 Green
Cc1cc(Nc2cc(C3CCOC(C)(C)C3)nn(Cc3ccc(F)c(F)c3)c2=O)n[nH]1
0.480
Platform Score
2D Structure
C22H25F2N5O2 | Exact mass: 429.1976
Key Metrics
-7.9
Vina (kcal/mol)
#122
Docking Rank
1
Hinge Binder
85
TPSA
429
MW
2
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
-7.91
kcal/mol (molecular docking)
| Docking Rank | #122 of 1,249 |
| Consensus Score | 0.3569 |
| 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 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | P-gp Substrate — likely effluxed at BBB. ER predicted >2.0 |
| Intestinal Absorption | High |
| 3D PSA | 72.7 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.75 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 429.47 Da |
| TPSA | 84.8 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.02 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.640 |
| SA Score | 3.42 (1=easy, 10=hard) |
| CNS MPO | 1.93 / 4.0 |
| Formula | C22H25F2N5O2 |
| Exact Mass | 429.1976 |
Classification
| Scaffold (Murcko) | CC1C(CC2CCCCC2)CC(C2CCCCC2)CC1CC1CCCC1 |
| Source Versions | v14 |
| Best Source Score | 0.6184 |
| Best Source Rank | #988 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | FXRDIUGXDNVPMV-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.