BBP-19621 Yellow
Cc1cc(Nc2ncc(F)c(N3CCNC(C)(c4cc(F)c(F)cc4F)C3)n2)n[nH]1
0.432
Platform Score
2D Structure
C19H19F4N7 | Exact mass: 421.1638
Key Metrics
-7.2
Vina (kcal/mol)
#1278
Docking Rank
1
Hinge Binder
82
TPSA
421
MW
3
HBD
3.1
SlogP
Display Controls
PLK4 Docking Result
-7.22
kcal/mol (molecular docking)
| Docking Rank | #1278 of 1,249 |
| Consensus Score | 0.2446 |
| 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 | 421.40 Da |
| TPSA | 81.8 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 3.13 |
| Fsp3 | 0.316 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.444 |
| SA Score | 3.60 (1=easy, 10=hard) |
| CNS MPO | 2.14 / 4.0 |
| Formula | C19H19F4N7 |
| Exact Mass | 421.1638 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6591 |
| Best Source Rank | #517 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | AFGQNJOOBFDXMN-UHFFFAOYSA-N |
| Filter Pass | Yes |