BBP-22489 Red
COCc1ccc(C)c(N(C)c2nc(Nc3cc(C)[nH]n3)cc(C3CCN(C)CC3)n2)c1
0.291
Platform Score
2D Structure
C24H33N7O | Exact mass: 435.2747
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
436
MW
2
HBD
4.3
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 | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Negative |
Flags: ["hERG_risk", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 435.58 Da |
| TPSA | 82.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.28 |
| Fsp3 | 0.458 |
| Rotatable Bonds | 7 |
| Rings | 4 (3 aromatic) |
| QED | 0.573 |
| SA Score | 2.98 (1=easy, 10=hard) |
| CNS MPO | 1.79 / 4.0 |
| Formula | C24H33N7O |
| Exact Mass | 435.2747 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.6731 |
| Best Source Rank | #919 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | VFWHETHCQHKUJX-UHFFFAOYSA-N |
| Filter Pass | Yes |