BBP-23090 Green
Cc1cc(Nc2cc(C3CCN(C)CC3)cc(N(C)c3cc(C)[nH]n3)c2)n[nH]1
0.498
Platform Score
2D Structure
C21H29N7 | Exact mass: 379.2484
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
380
MW
3
HBD
4.1
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 | Non-inhibitor |
| Hepatotoxicity | Negative |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 379.51 Da |
| TPSA | 75.9 A^2 |
| HBD | 3 |
| HBA | 5 |
| SlogP | 4.07 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.623 |
| SA Score | 3.04 (1=easy, 10=hard) |
| CNS MPO | 2.04 / 4.0 |
| Formula | C21H29N7 |
| Exact Mass | 379.2484 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(CC3CCCC3)CC(CC3CCCC3)C2)CC1 |
| Source Versions | v18 |
| Best Source Score | 0.7007 |
| Best Source Rank | #697 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RHDYRFGWJVOZQR-UHFFFAOYSA-N |
| Filter Pass | Yes |