BBP-21449 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(C(=O)c3cccnc3F)C2)n1
0.458
Platform Score
2D Structure
C20H21FN6O | Exact mass: 380.1761
Key Metrics
-6.8
Vina (kcal/mol)
#2565
Docking Rank
1
Hinge Binder
87
TPSA
380
MW
2
HBD
3.3
SlogP
Display Controls
PLK4 Docking Result
-6.77
kcal/mol (molecular docking)
| Docking Rank | #2565 of 1,249 |
| Consensus Score | 0.1721 |
| 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 0.7 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 87.2 A² (moderate) |
| MDCK Perm (predicted) | -4.69 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 380.43 Da |
| TPSA | 86.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 3.33 |
| Fsp3 | 0.300 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.678 |
| SA Score | 3.23 (1=easy, 10=hard) |
| CNS MPO | 2.60 / 4.0 |
| Formula | C20H21FN6O |
| Exact Mass | 380.1761 |
Classification
| Scaffold (Murcko) | CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.6648 |
| Best Source Rank | #643 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | KJJDPTNHZSKVSE-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.