BBP-18013 Yellow
Cc1cc(N(C)c2nc(-c3cncc(Cl)c3)cc(N3CC4CC3CN4C)n2)n[nH]1
0.537
Platform Score
2D Structure
C20H23ClN8 | Exact mass: 410.1734
Key Metrics
-7.1
Vina (kcal/mol)
#1700
Docking Rank
1
Hinge Binder
77
TPSA
411
MW
1
HBD
2.9
SlogP
Display Controls
PLK4 Docking Result
-7.09
kcal/mol (molecular docking)
| Docking Rank | #1700 of 1,249 |
| Consensus Score | 0.2234 |
| 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 | 410.91 Da |
| TPSA | 77.1 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 2.88 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 4 |
| Rings | 5 (3 aromatic) |
| QED | 0.708 |
| SA Score | 4.65 (1=easy, 10=hard) |
| CNS MPO | 3.01 / 4.0 |
| Formula | C20H23ClN8 |
| Exact Mass | 410.1734 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(C3CC4CCC3C4)C2)CC1 |
| Source Versions | v12 |
| Best Source Score | 0.4760 |
| Best Source Rank | #782 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CTRHFBGNFRZCLF-UHFFFAOYSA-N |
| Filter Pass | Yes |