BBP-18853 Yellow
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(-c3ccncc3)n2)n[nH]1
0.443
Platform Score
2D Structure
C18H22N8 | Exact mass: 350.1967
Key Metrics
-6.4
Vina (kcal/mol)
#3046
Docking Rank
1
Hinge Binder
86
TPSA
350
MW
2
HBD
2.1
SlogP
Display Controls
PLK4 Docking Result
-6.39
kcal/mol (molecular docking)
| Docking Rank | #3046 of 1,249 |
| Consensus Score | 0.1101 |
| 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 0.9 (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 | 350.43 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 2.07 |
| Fsp3 | 0.333 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.745 |
| SA Score | 2.54 (1=easy, 10=hard) |
| CNS MPO | 2.93 / 4.0 |
| Formula | C18H22N8 |
| Exact Mass | 350.1967 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v13 |
| Best Source Score | 0.5203 |
| Best Source Rank | #703 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SNTUXLSJXJAIHE-UHFFFAOYSA-N |
| Filter Pass | Yes |