BBP-22203 Green
Cc1cc(Nc2cc(C3CCN(C)CC3)nc(N(C)c3c(Cl)c(C)nn3C)c2)n[nH]1
0.487
Platform Score
2D Structure
C21H29ClN8 | Exact mass: 428.2204
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
78
TPSA
429
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+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Negative |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 428.97 Da |
| TPSA | 77.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.13 |
| Fsp3 | 0.476 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.636 |
| SA Score | 3.24 (1=easy, 10=hard) |
| CNS MPO | 1.97 / 4.0 |
| Formula | C21H29ClN8 |
| Exact Mass | 428.2204 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(CC3CCCC3)C2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.7051 |
| Best Source Rank | #567 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | DMIOYBHENXMPRS-UHFFFAOYSA-N |
| Filter Pass | Yes |