BBP-23312 Red
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(N(C)c3cc(F)ccc3C)c2)n[nH]1
0.383
Platform Score
2D Structure
C22H28FN7 | Exact mass: 409.239
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
63
TPSA
410
MW
2
HBD
3.8
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 | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 409.51 Da |
| TPSA | 63.3 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.82 |
| Fsp3 | 0.364 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.668 |
| SA Score | 2.82 (1=easy, 10=hard) |
| CNS MPO | 2.44 / 4.0 |
| Formula | C22H28FN7 |
| Exact Mass | 409.239 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v18 |
| Best Source Score | 0.6716 |
| Best Source Rank | #948 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | LQUVTNBXEPFVLP-UHFFFAOYSA-N |
| Filter Pass | Yes |