BBP-18456 Green
Cc1c(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(F)c(Cl)c3)n2)n[nH]c1C1CC1
0.462
Platform Score
2D Structure
C22H26ClFN8 | Exact mass: 456.1953
Key Metrics
-7.6
Vina (kcal/mol)
#346
Docking Rank
1
Hinge Binder
85
TPSA
457
MW
3
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-7.63
kcal/mol (molecular docking)
| Docking Rank | #346 of 1,249 |
| Consensus Score | 0.3120 |
| 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 0.9 (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 | 45.0 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.77 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 456.96 Da |
| TPSA | 85.0 A^2 |
| HBD | 3 |
| HBA | 7 |
| SlogP | 4.42 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.506 |
| SA Score | 2.79 (1=easy, 10=hard) |
| CNS MPO | 1.20 / 4.0 |
| Formula | C22H26ClFN8 |
| Exact Mass | 456.1953 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCC(C4CC4)C3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.5882 |
| Best Source Rank | #264 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GDNFAXZDPJONDN-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.