BBP-20211 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3nc(N(C)C)ncc3Br)C2)n1
0.418
Platform Score
2D Structure
C20H25BrN8 | Exact mass: 456.1386
Key Metrics
-6.6
Vina (kcal/mol)
#2904
Docking Rank
1
Hinge Binder
86
TPSA
457
MW
2
HBD
3.8
SlogP
Display Controls
PLK4 Docking Result
-6.56
kcal/mol (molecular docking)
| Docking Rank | #2904 of 1,249 |
| Consensus Score | 0.1371 |
| 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 | 457.38 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.78 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.603 |
| SA Score | 3.51 (1=easy, 10=hard) |
| CNS MPO | 1.84 / 4.0 |
| Formula | C20H25BrN8 |
| Exact Mass | 456.1386 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6984 |
| Best Source Rank | #250 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | IMBVUIFQWNQRHY-UHFFFAOYSA-N |
| Filter Pass | Yes |