BBP-26732 Yellow
Cc1csc(N(C)c2nc(Nc3cc(C)[nH]n3)c3c(n2)C2CCC3C2)n1
0.435
Platform Score
2D Structure
C18H21N7S | Exact mass: 367.1579
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
367
MW
2
HBD
4.1
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 0.6 (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 | 367.48 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.15 |
| Fsp3 | 0.444 |
| Rotatable Bonds | 4 |
| Rings | 5 (3 aromatic) |
| QED | 0.721 |
| SA Score | 4.64 (1=easy, 10=hard) |
| CNS MPO | 2.34 / 4.0 |
| Formula | C18H21N7S |
| Exact Mass | 367.1579 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)C3C4CCC(C4)C3C2)C1 |
| Source Versions | v33 |
| Best Source Score | 0.7065 |
| Best Source Rank | #923 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | CNOCVHOVINIELE-UHFFFAOYSA-N |
| Filter Pass | Yes |