BBP-17681 Yellow
Cc1cc(N2CCc3nc(-c4cccnc4)nc(N4CCN(C)CC4)c3C2)n[nH]1
0.539
Platform Score
2D Structure
C21H26N8 | Exact mass: 390.228
Key Metrics
-6.2
Vina (kcal/mol)
#3134
Docking Rank
1
Hinge Binder
77
TPSA
390
MW
1
HBD
1.9
SlogP
Display Controls
PLK4 Docking Result
-6.16
kcal/mol (molecular docking)
| Docking Rank | #3134 of 1,249 |
| Consensus Score | 0.0717 |
| 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 | 390.50 Da |
| TPSA | 77.1 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 1.89 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 3 |
| Rings | 5 (3 aromatic) |
| QED | 0.732 |
| SA Score | 2.76 (1=easy, 10=hard) |
| CNS MPO | 3.15 / 4.0 |
| Formula | C21H26N8 |
| Exact Mass | 390.228 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC3CCC(C4CCCC4)CC3C(C3CCCCC3)C2)CC1 |
| Source Versions | v12 |
| Best Source Score | 0.5111 |
| Best Source Rank | #449 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | PMQIRVYPCBCVSK-UHFFFAOYSA-N |
| Filter Pass | Yes |