BBP-22511 Yellow
Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)c2nc(C(C)(C)C)cn2C)n1
0.409
Platform Score
2D Structure
C20H28N8 | Exact mass: 380.2437
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
88
TPSA
380
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- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (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 | 380.50 Da |
| TPSA | 87.5 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.93 |
| Fsp3 | 0.500 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.697 |
| SA Score | 3.30 (1=easy, 10=hard) |
| CNS MPO | 2.29 / 4.0 |
| Formula | C20H28N8 |
| Exact Mass | 380.2437 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CC4)C3)C2)C1 |
| Source Versions | v17 |
| Best Source Score | 0.6713 |
| Best Source Rank | #944 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | SMTPUFNNGNWGLJ-UHFFFAOYSA-N |
| Filter Pass | Yes |