BBP-19550 Yellow
Cc1cnc(N2CC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)CC2C)cn1
0.449
Platform Score
2D Structure
C20H25N7 | Exact mass: 363.2171
Key Metrics
-7.2
Vina (kcal/mol)
#1502
Docking Rank
1
Hinge Binder
83
TPSA
363
MW
2
HBD
3.6
SlogP
Display Controls
PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
| Docking Rank | #1502 of 1,249 |
| Consensus Score | 0.2344 |
| 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 |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 363.47 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.65 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.736 |
| SA Score | 3.77 (1=easy, 10=hard) |
| CNS MPO | 2.62 / 4.0 |
| Formula | C20H25N7 |
| Exact Mass | 363.2171 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6677 |
| Best Source Rank | #436 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | PDPGJCGXIASUKC-UHFFFAOYSA-N |
| Filter Pass | Yes |