BBP-21550 Red
Cc1cc(Nc2cc(Nc3cc(F)ccc3F)nc(N3CCN(C)CC3)c2)n[nH]1
0.395
Platform Score
2D Structure
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
-7.1
Vina (kcal/mol)
#1552
Docking Rank
1
Hinge Binder
72
TPSA
399
MW
3
HBD
3.6
SlogP
Display Controls
PLK4 Docking Result
-7.13
kcal/mol (molecular docking)
| Docking Rank | #1552 of 1,249 |
| Consensus Score | 0.2311 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 399.45 Da |
| TPSA | 72.1 A^2 |
| HBD | 3 |
| HBA | 6 |
| SlogP | 3.63 |
| Fsp3 | 0.300 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.609 |
| SA Score | 2.64 (1=easy, 10=hard) |
| CNS MPO | 2.17 / 4.0 |
| Formula | C20H23F2N7 |
| Exact Mass | 399.1983 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6464 |
| Best Source Rank | #755 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RMNVYGZDSDNVIA-UHFFFAOYSA-N |
| Filter Pass | Yes |