BBP-27566 LEAD Green
Cc1cc(Nc2nc(N(C)C3CC3)nc(N3CCN(C)CC3C)c2C2CC2)n[nH]1
0.550
Platform Score
2D Structure
C21H32N8 | Exact mass: 396.275
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
397
MW
2
HBD
2.9
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+ (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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 396.54 Da |
| TPSA | 76.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 2.87 |
| Fsp3 | 0.667 |
| Rotatable Bonds | 6 |
| Rings | 5 (2 aromatic) |
| QED | 0.777 |
| SA Score | 3.58 (1=easy, 10=hard) |
| CNS MPO | 2.79 / 4.0 |
| Formula | C21H32N8 |
| Exact Mass | 396.275 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CC3)CC(CC3CCCC3)C2C2CC2)CC1 |
| Source Versions | v34 |
| Best Source Score | 0.7115 |
| Best Source Rank | #913 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | LENTZNGRMAXIPR-UHFFFAOYSA-N |
| Filter Pass | Yes |