BBP-20504 Yellow
Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cnc(C(F)(F)F)s3)CC2)n1
0.440
Platform Score
2D Structure
C19H22F3N7S | Exact mass: 437.1609
Key Metrics
-7.0
Vina (kcal/mol)
#2023
Docking Rank
1
Hinge Binder
83
TPSA
438
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-6.97
kcal/mol (molecular docking)
| Docking Rank | #2023 of 1,249 |
| Consensus Score | 0.2049 |
| 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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 437.50 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.42 |
| Fsp3 | 0.474 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.615 |
| SA Score | 3.01 (1=easy, 10=hard) |
| CNS MPO | 1.71 / 4.0 |
| Formula | C19H22F3N7S |
| Exact Mass | 437.1609 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6579 |
| Best Source Rank | #596 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RMUWTQZMCUYKNV-UHFFFAOYSA-N |
| Filter Pass | Yes |