BBP-23298 Red
Cc1cc(Nc2cc(C3CCN(Cc4c(C)nn(C)c4C)CC3)ccc2F)n[nH]1
0.387
Platform Score
2D Structure
C22H29FN6 | Exact mass: 396.2438
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
62
TPSA
397
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+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Negative |
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 396.51 Da |
| TPSA | 61.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.33 |
| Fsp3 | 0.455 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.674 |
| SA Score | 2.63 (1=easy, 10=hard) |
| CNS MPO | 2.30 / 4.0 |
| Formula | C22H29FN6 |
| Exact Mass | 396.2438 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v18 |
| Best Source Score | 0.6733 |
| Best Source Rank | #932 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XTTGQOSGADMLLS-UHFFFAOYSA-N |
| Filter Pass | Yes |