BBP-19823 Red
Cc1cc(Nc2cccc(C3CCN(c4ccc5c(n4)N(C)CCC5)C3)c2)n[nH]1
0.455
Platform Score
2D Structure
C23H28N6 | Exact mass: 388.2375
Key Metrics
-7.7
Vina (kcal/mol)
#253
Docking Rank
1
Hinge Binder
60
TPSA
389
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-7.72
kcal/mol (molecular docking)
| Docking Rank | #253 of 1,249 |
| Consensus Score | 0.3270 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (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 | 37.7 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.75 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 388.52 Da |
| TPSA | 60.1 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.23 |
| Fsp3 | 0.391 |
| Rotatable Bonds | 4 |
| Rings | 5 (3 aromatic) |
| QED | 0.700 |
| SA Score | 3.17 (1=easy, 10=hard) |
| CNS MPO | 2.43 / 4.0 |
| Formula | C23H28N6 |
| Exact Mass | 388.2375 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCC(C4CCC5CCCCC5C4)C3)C2)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6389 |
| Best Source Rank | #742 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | FUQUIGZJOFJPKK-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.