BBP-19998 Green
Cc1cc(N(C)c2nc(Nc3cc(C4CC4)[nH]n3)cc(C)c2C)c2cc(C)nn2n1
0.472
Platform Score
2D Structure
C22H26N8 | Exact mass: 402.228
Key Metrics
-8.2
Vina (kcal/mol)
#51
Docking Rank
1
Hinge Binder
87
TPSA
403
MW
2
HBD
4.5
SlogP
Display Controls
PLK4 Docking Result
-8.21
kcal/mol (molecular docking)
| Docking Rank | #51 of 1,249 |
| Consensus Score | 0.4068 |
| 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) | P-gp Substrate — likely effluxed at BBB. ER predicted >2.0 |
| Intestinal Absorption | High |
| 3D PSA | 79.9 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 | 402.51 Da |
| TPSA | 87.0 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.47 |
| Fsp3 | 0.364 |
| Rotatable Bonds | 5 |
| Rings | 5 (4 aromatic) |
| QED | 0.512 |
| SA Score | 3.35 (1=easy, 10=hard) |
| CNS MPO | 1.87 / 4.0 |
| Formula | C22H26N8 |
| Exact Mass | 402.228 |
Classification
| Scaffold (Murcko) | C1CC(CC2CCC(C3CC3)C2)CC(CC2CCCC3CCCC32)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6224 |
| Best Source Rank | #945 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | HDFLPNUHOOXBCI-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.