BBP-19412 Green
Cc1cc(C)cc(N(C)c2nc(Nc3cc(C)[nH]n3)cc(C3CCCN(C)C3)n2)c1
0.523
Platform Score
2D Structure
C23H31N7 | Exact mass: 405.2641
Key Metrics
-7.6
Vina (kcal/mol)
#332
Docking Rank
1
Hinge Binder
73
TPSA
406
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-7.65
kcal/mol (molecular docking)
| Docking Rank | #332 of 1,249 |
| Consensus Score | 0.3148 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 405.55 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.45 |
| Fsp3 | 0.435 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.653 |
| SA Score | 3.38 (1=easy, 10=hard) |
| CNS MPO | 2.04 / 4.0 |
| Formula | C23H31N7 |
| Exact Mass | 405.2641 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6820 |
| Best Source Rank | #290 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RIVCDBZOCQPOIM-UHFFFAOYSA-N |
| Filter Pass | Yes |