BBP-23045 Green
Cc1csc(N(C)c2ccc(C3CCN(C)C3)cc2Nc2cc(C)[nH]n2)n1
0.538
Platform Score
2D Structure
C20H26N6S | Exact mass: 382.194
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
60
TPSA
383
MW
2
HBD
4.4
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+ (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 | 382.54 Da |
| TPSA | 60.1 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.41 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.684 |
| SA Score | 3.38 (1=easy, 10=hard) |
| CNS MPO | 2.38 / 4.0 |
| Formula | C20H26N6S |
| Exact Mass | 382.194 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC3)CC2CC2CCCC2)C1 |
| Source Versions | v18 |
| Best Source Score | 0.7086 |
| Best Source Rank | #639 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XHFCMXMIAIQXKW-UHFFFAOYSA-N |
| Filter Pass | Yes |