BBP-19935 Yellow
Cc1cc(Nc2cccc(C3CN(c4ccnc(N5CCN(C)CC5)n4)C3)c2)n[nH]1
0.593
Platform Score
2D Structure
C22H28N8 | Exact mass: 404.2437
Key Metrics
-7.2
Vina (kcal/mol)
#1379
Docking Rank
1
Hinge Binder
76
TPSA
405
MW
2
HBD
2.6
SlogP
Display Controls
PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
| Docking Rank | #1379 of 1,249 |
| Consensus Score | 0.2401 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (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 | 404.52 Da |
| TPSA | 76.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 2.61 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.677 |
| SA Score | 2.65 (1=easy, 10=hard) |
| CNS MPO | 2.73 / 4.0 |
| Formula | C22H28N8 |
| Exact Mass | 404.2437 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCCC(C3CC(C4CCCC(CC5CCCC5)C4)C3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6293 |
| Best Source Rank | #869 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | MNUHZVFOEMVEDK-UHFFFAOYSA-N |
| Filter Pass | Yes |