BBP-20509 Yellow
Cc1cc(C2CCN(c3ncc(Cl)c(N(C)c4cc(C)[nH]n4)n3)CC2)ccn1
0.521
Platform Score
2D Structure
C20H24ClN7 | Exact mass: 397.1782
Key Metrics
-6.9
Vina (kcal/mol)
#2342
Docking Rank
1
Hinge Binder
74
TPSA
398
MW
1
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
-6.87
kcal/mol (molecular docking)
| Docking Rank | #2342 of 1,249 |
| Consensus Score | 0.1874 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (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 | 397.91 Da |
| TPSA | 73.8 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 4.02 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.716 |
| SA Score | 3.06 (1=easy, 10=hard) |
| CNS MPO | 2.63 / 4.0 |
| Formula | C20H24ClN7 |
| Exact Mass | 397.1782 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15,v16 |
| Best Source Score | 0.6569 |
| Best Source Rank | #601 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | HALNXRKJSVCFGO-UHFFFAOYSA-N |
| Filter Pass | Yes |