BBP-17297 Yellow
Cc1cc(Nc2nc(-c3ccc(C)s3)nc3cc(N4CCN(C)CC4)ncc23)n[nH]1
0.457
Platform Score
2D Structure
C21H24N8S | Exact mass: 420.1845
Key Metrics
-6.8
Vina (kcal/mol)
#2597
Docking Rank
1
Hinge Binder
86
TPSA
421
MW
2
HBD
3.6
SlogP
Display Controls
PLK4 Docking Result
-6.76
kcal/mol (molecular docking)
| Docking Rank | #2597 of 1,249 |
| Consensus Score | 0.1701 |
| 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) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 60.7 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 | 420.55 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 8 |
| SlogP | 3.59 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 4 |
| Rings | 5 (4 aromatic) |
| QED | 0.522 |
| SA Score | 2.86 (1=easy, 10=hard) |
| CNS MPO | 2.20 / 4.0 |
| Formula | C21H24N8S |
| Exact Mass | 420.1845 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCC4)CC3C2)CC1 |
| Source Versions | v12,v13 |
| Best Source Score | 0.6145 |
| Best Source Rank | #27 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | PXKIMGDRKRPKMD-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.