BBP-18349 Yellow
Cc1nc(C)c(N2CCCC2=O)cc1-c1ccnc(Nc2cc(C3CC3)[nH]n2)c1
0.469
Platform Score
2D Structure
C22H24N6O | Exact mass: 388.2012
Key Metrics
-6.6
Vina (kcal/mol)
#2893
Docking Rank
1
Hinge Binder
87
TPSA
388
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-6.57
kcal/mol (molecular docking)
| Docking Rank | #2893 of 1,249 |
| Consensus Score | 0.1386 |
| 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 0.6 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 98.5 A² (moderate) |
| 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 | 388.48 Da |
| TPSA | 86.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.23 |
| Fsp3 | 0.364 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.683 |
| SA Score | 2.87 (1=easy, 10=hard) |
| CNS MPO | 2.10 / 4.0 |
| Formula | C22H24N6O |
| Exact Mass | 388.2012 |
Classification
| Scaffold (Murcko) | CC1CCCC1C1CCCC(C2CCCC(CC3CCC(C4CC4)C3)C2)C1 |
| Source Versions | v13,v14 |
| Best Source Score | 0.6181 |
| Best Source Rank | #136 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | APIVBYKSAKQNEP-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.