BBP-19871 Yellow
Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2sccc2C)n1
0.480
Platform Score
2D Structure
C18H22N6S | Exact mass: 354.1627
Key Metrics
-6.1
Vina (kcal/mol)
#3141
Docking Rank
1
Hinge Binder
70
TPSA
354
MW
2
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-6.12
kcal/mol (molecular docking)
| Docking Rank | #3141 of 1,249 |
| Consensus Score | 0.0647 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.6 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 30.8 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 | 354.48 Da |
| TPSA | 69.7 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.13 |
| Fsp3 | 0.389 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.696 |
| SA Score | 2.89 (1=easy, 10=hard) |
| CNS MPO | 2.56 / 4.0 |
| Formula | C18H22N6S |
| Exact Mass | 354.1627 |
Classification
| Scaffold (Murcko) | C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6345 |
| Best Source Rank | #798 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GADLMKJKYKQYOL-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.