BBP-20478 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(c3cc(C(C)C)nn3C)C2)n1
0.518
Platform Score
2D Structure
C22H31N7 | Exact mass: 393.2641
Key Metrics
-7.1
Vina (kcal/mol)
#1515
Docking Rank
1
Hinge Binder
75
TPSA
394
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-7.15
kcal/mol (molecular docking)
| Docking Rank | #1515 of 1,249 |
| Consensus Score | 0.2332 |
| 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 | Negative |
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 393.54 Da |
| TPSA | 74.7 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.41 |
| Fsp3 | 0.500 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.672 |
| SA Score | 3.50 (1=easy, 10=hard) |
| CNS MPO | 2.12 / 4.0 |
| Formula | C22H31N7 |
| Exact Mass | 393.2641 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCCC(C4CCCC4)C3)C2)C1 |
| Source Versions | v15 |
| Best Source Score | 0.6618 |
| Best Source Rank | #567 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | LQZOFZNMRZZMNT-UHFFFAOYSA-N |
| Filter Pass | Yes |