BBP-23689 Yellow
Cc1csc(-c2nc(N3CCN(c4ccccn4)CC3)nc(N(C)c3cc[nH]n3)c2C2CC2)n1
0.364
Platform Score
2D Structure
C24H27N9S | Exact mass: 473.211
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
90
TPSA
474
MW
1
HBD
4.0
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| 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 0.8 (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 | 473.61 Da |
| TPSA | 90.0 A^2 |
| HBD | 1 |
| HBA | 9 |
| SlogP | 4.00 |
| Fsp3 | 0.375 |
| Rotatable Bonds | 6 |
| Rings | 6 (4 aromatic) |
| QED | 0.450 |
| SA Score | 3.29 (1=easy, 10=hard) |
| CNS MPO | 1.90 / 4.0 |
| Formula | C24H27N9S |
| Exact Mass | 473.211 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CC(CC4CCCC4)C(C4CC4)C(C4CCCC4)C3)CC2)CC1 |
| Source Versions | v21 |
| Best Source Score | - |
| Best Source Rank | #340 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | IINWLDMBCCEDMK-UHFFFAOYSA-N |
| Filter Pass | Yes |
| Filter Notes | rings=6,max_ring=6 |