BBP-19596 Yellow
Cc1cc(Nc2cccc(C3CC(=O)N(c4ccnc(C5CC5)c4)C3)c2)n[nH]1
0.538
Platform Score
2D Structure
C22H23N5O | Exact mass: 373.1903
Key Metrics
-7.2
Vina (kcal/mol)
#1508
Docking Rank
1
Hinge Binder
74
TPSA
373
MW
2
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.15
kcal/mol (molecular docking)
| Docking Rank | #1508 of 1,249 |
| Consensus Score | 0.2339 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.6 (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 | 373.46 Da |
| TPSA | 73.9 A^2 |
| HBD | 2 |
| HBA | 4 |
| SlogP | 4.25 |
| Fsp3 | 0.318 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.701 |
| SA Score | 3.12 (1=easy, 10=hard) |
| CNS MPO | 2.35 / 4.0 |
| Formula | C22H23N5O |
| Exact Mass | 373.1903 |
Classification
| Scaffold (Murcko) | CC1CC(C2CCCC(CC3CCCC3)C2)CC1C1CCCC(C2CC2)C1 |
| Source Versions | v14 |
| Best Source Score | 0.6622 |
| Best Source Rank | #484 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NPVJRQABPGNSNJ-UHFFFAOYSA-N |
| Filter Pass | Yes |