BBP-18900 Yellow
Cc1cc(N(C)c2cc(C)[nH]n2)nc(N2CCC(c3ccncc3)CC2)n1
0.506
Platform Score
2D Structure
C20H25N7 | Exact mass: 363.2171
Key Metrics
-6.6
Vina (kcal/mol)
#2882
Docking Rank
1
Hinge Binder
74
TPSA
363
MW
1
HBD
3.4
SlogP
Display Controls
PLK4 Docking Result
-6.58
kcal/mol (molecular docking)
| Docking Rank | #2882 of 1,249 |
| Consensus Score | 0.1409 |
| 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 | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 363.47 Da |
| TPSA | 73.8 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 3.36 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.766 |
| SA Score | 2.89 (1=easy, 10=hard) |
| CNS MPO | 3.20 / 4.0 |
| Formula | C20H25N7 |
| Exact Mass | 363.2171 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.5142 |
| Best Source Rank | #751 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | HGTWIEDHJAOUJV-UHFFFAOYSA-N |
| Filter Pass | Yes |