BBP-23718 Red
Cc1cc(Nc2nc(N(C)c3cc(F)c(CN4CCN(C)CC4)c(F)c3)ncc2C2CC2)n[nH]1
0.270
Platform Score
2D Structure
C24H30F2N8 | Exact mass: 468.2561
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
469
MW
2
HBD
3.9
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 | 468.56 Da |
| TPSA | 76.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.92 |
| Fsp3 | 0.458 |
| Rotatable Bonds | 7 |
| Rings | 5 (3 aromatic) |
| QED | 0.544 |
| SA Score | 3.07 (1=easy, 10=hard) |
| CNS MPO | 1.81 / 4.0 |
| Formula | C24H30F2N8 |
| Exact Mass | 468.2561 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(CC3CCC(C4CC4)C(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v21 |
| Best Source Score | - |
| Best Source Rank | #370 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | FMZZGKTYKYKEHS-UHFFFAOYSA-N |
| Filter Pass | Yes |