BBP-19711 Yellow
Cc1ccc(C2CCN(c3nc(N(C)c4cc(C)[nH]n4)ncc3Cl)C2)nc1
0.525
Platform Score
2D Structure
C19H22ClN7 | Exact mass: 383.1625
Key Metrics
-7.1
Vina (kcal/mol)
#1541
Docking Rank
1
Hinge Binder
74
TPSA
384
MW
1
HBD
3.6
SlogP
Display Controls
PLK4 Docking Result
-7.14
kcal/mol (molecular docking)
| Docking Rank | #1541 of 1,249 |
| Consensus Score | 0.2317 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (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 | 383.89 Da |
| TPSA | 73.8 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 3.63 |
| Fsp3 | 0.368 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.741 |
| SA Score | 3.56 (1=easy, 10=hard) |
| CNS MPO | 2.93 / 4.0 |
| Formula | C19H22ClN7 |
| Exact Mass | 383.1625 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1 |
| Source Versions | v14 |
| Best Source Score | 0.6502 |
| Best Source Rank | #622 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | JUHCKECJDCFXKP-UHFFFAOYSA-N |
| Filter Pass | Yes |