BBP-23812 Red
Cc1c[nH]c(C2CCCN2c2ncc(C3CC3)c(Nc3cc(C)[nH]n3)n2)c1
0.350
Platform Score
2D Structure
C20H25N7 | Exact mass: 363.2171
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
363
MW
3
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 0.7 (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 | 363.47 Da |
| TPSA | 85.5 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 4.11 |
| Fsp3 | 0.450 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.635 |
| SA Score | 3.67 (1=easy, 10=hard) |
| CNS MPO | 2.02 / 4.0 |
| Formula | C20H25N7 |
| Exact Mass | 363.2171 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(C3CCCC3C3CCCC3)CCC2C2CC2)C1 |
| Source Versions | v21 |
| Best Source Score | - |
| Best Source Rank | #467 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | BWOYNIWMPYYMCI-UHFFFAOYSA-N |
| Filter Pass | Yes |