BBP-22412 Yellow
Cc1cc(Nc2nc(C3CCN(Cc4cnc(N(C)C)nc4)CC3)cc(F)c2C)n[nH]1
0.423
Platform Score
2D Structure
C22H29FN8 | Exact mass: 424.2499
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
425
MW
2
HBD
3.5
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 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Negative |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 424.53 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.54 |
| Fsp3 | 0.455 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.626 |
| SA Score | 3.00 (1=easy, 10=hard) |
| CNS MPO | 2.20 / 4.0 |
| Formula | C22H29FN8 |
| Exact Mass | 424.2499 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.6805 |
| Best Source Rank | #830 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | MQVNNZTWJPAIBL-UHFFFAOYSA-N |
| Filter Pass | Yes |