BBP-21593 Red
Cc1cc(Nc2cc(C3CCN(Cc4cc(F)c(C(N)=O)cc4F)CC3)ccc2F)n[nH]1
0.323
Platform Score
2D Structure
C23H24F3N5O | Exact mass: 443.1933
Key Metrics
-7.3
Vina (kcal/mol)
#1031
Docking Rank
1
Hinge Binder
87
TPSA
443
MW
3
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-7.30
kcal/mol (molecular docking)
| Docking Rank | #1031 of 1,249 |
| Consensus Score | 0.2579 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 443.47 Da |
| TPSA | 87.0 A^2 |
| HBD | 3 |
| HBA | 4 |
| SlogP | 4.36 |
| Fsp3 | 0.304 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.528 |
| SA Score | 2.67 (1=easy, 10=hard) |
| CNS MPO | 1.30 / 4.0 |
| Formula | C23H24F3N5O |
| Exact Mass | 443.1933 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6387 |
| Best Source Rank | #800 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | DJROOJJRRDQJHH-UHFFFAOYSA-N |
| Filter Pass | Yes |