BBP-21392 Yellow
Cc1ccc(N2CCC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)CC2)nc1
0.502
Platform Score
2D Structure
C21H26N6 | Exact mass: 362.2219
Key Metrics
-6.5
Vina (kcal/mol)
#2948
Docking Rank
1
Hinge Binder
70
TPSA
362
MW
2
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-6.53
kcal/mol (molecular docking)
| Docking Rank | #2948 of 1,249 |
| Consensus Score | 0.1316 |
| 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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 362.48 Da |
| TPSA | 69.7 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.25 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.726 |
| SA Score | 2.67 (1=easy, 10=hard) |
| CNS MPO | 2.48 / 4.0 |
| Formula | C21H26N6 |
| Exact Mass | 362.2219 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6743 |
| Best Source Rank | #579 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | TUPVGQVTZZPSPK-UHFFFAOYSA-N |
| Filter Pass | Yes |