BBP-17405 Yellow
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccccc3)n2)n[nH]1
0.470
Platform Score
2D Structure
C19H24N8 | Exact mass: 364.2124
Key Metrics
-7.0
Vina (kcal/mol)
#2085
Docking Rank
1
Hinge Binder
85
TPSA
364
MW
3
HBD
2.7
SlogP
Display Controls
PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
| Docking Rank | #2085 of 1,249 |
| Consensus Score | 0.2010 |
| 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 | 51.2 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.87 log Papp (good) |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 364.46 Da |
| TPSA | 85.0 A^2 |
| HBD | 3 |
| HBA | 7 |
| SlogP | 2.75 |
| Fsp3 | 0.316 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.642 |
| SA Score | 2.42 (1=easy, 10=hard) |
| CNS MPO | 2.57 / 4.0 |
| Formula | C19H24N8 |
| Exact Mass | 364.2124 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v12 |
| Best Source Score | 0.5575 |
| Best Source Rank | #154 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | UYJNOOQFXYTRPS-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.