BBP-24107 Yellow
Cc1c[nH]nc1Nc1nc(N(C)c2ccc(F)cc2F)ncc1C1CC1
0.365
Platform Score
2D Structure
C18H18F2N6 | Exact mass: 356.1561
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
356
MW
2
HBD
4.2
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 | Pass (no hard fails) |
| hERG Risk | pIC50 0.7 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 356.38 Da |
| TPSA | 69.7 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.17 |
| Fsp3 | 0.278 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.718 |
| SA Score | 3.19 (1=easy, 10=hard) |
| CNS MPO | 2.54 / 4.0 |
| Formula | C18H18F2N6 |
| Exact Mass | 356.1561 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1 |
| Source Versions | v21 |
| Best Source Score | - |
| Best Source Rank | #771 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | HTEMSBXMGHZUMB-UHFFFAOYSA-N |
| Filter Pass | Yes |