BBP-20858 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2C=CCC2CN2CCOCC2)n1
0.512
Platform Score
2D Structure
C20H27N5O | Exact mass: 353.2216
Key Metrics
-6.4
Vina (kcal/mol)
#3047
Docking Rank
1
Hinge Binder
66
TPSA
353
MW
2
HBD
3.2
SlogP
Display Controls
PLK4 Docking Result
-6.39
kcal/mol (molecular docking)
| Docking Rank | #3047 of 1,249 |
| Consensus Score | 0.1101 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (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 | Negative |
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 353.47 Da |
| TPSA | 66.1 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 3.16 |
| Fsp3 | 0.500 |
| Rotatable Bonds | 5 |
| Rings | 4 (2 aromatic) |
| QED | 0.808 |
| SA Score | 3.77 (1=easy, 10=hard) |
| CNS MPO | 3.10 / 4.0 |
| Formula | C20H27N5O |
| Exact Mass | 353.2216 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC2C2CCCC(CC3CCCC3)C2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.5781 |
| Best Source Rank | #969 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | DMGBGPZXQZRTIB-UHFFFAOYSA-N |
| Filter Pass | Yes |