BBP-29255 Yellow
CCN(Cc1ccccc1)c1nc(=NC)c(Cl)c(Nc2cc(C)[nH]n2)[nH]1
0.407
Platform Score
2D Structure
C18H22ClN7 | Exact mass: 371.1625
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
85
TPSA
372
MW
3
HBD
3.4
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 371.88 Da |
| TPSA | 85.0 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 3.40 |
| Fsp3 | 0.278 |
| Rotatable Bonds | 6 |
| Rings | 3 (3 aromatic) |
| QED | 0.620 |
| SA Score | 3.21 (1=easy, 10=hard) |
| CNS MPO | 2.32 / 4.0 |
| Formula | C18H22ClN7 |
| Exact Mass | 371.1625 |
Classification
| Scaffold (Murcko) | CC1CC(CCC2CCCCC2)CC(CC2CCCC2)C1 |
| Source Versions | v9 |
| Best Source Score | 0.4865 |
| Best Source Rank | #55 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | QNHHMSUGALCINQ-UHFFFAOYSA-N |
| Filter Pass | Yes |