BBP-20164 Yellow
Cc1cc(Nc2cc(C3CCN(Cc4ncc(F)cc4F)CC3)ncn2)n[nH]1
0.462
Platform Score
2D Structure
C19H21F2N7 | Exact mass: 385.1827
Key Metrics
-6.4
Vina (kcal/mol)
#3037
Docking Rank
1
Hinge Binder
83
TPSA
385
MW
2
HBD
3.3
SlogP
Display Controls
PLK4 Docking Result
-6.41
kcal/mol (molecular docking)
| Docking Rank | #3037 of 1,249 |
| Consensus Score | 0.1119 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| Efflux Risk (P-gp) | Non-substrate — low efflux risk. ER predicted <2.0 |
| Intestinal Absorption | High |
| 3D PSA | 74.9 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.69 log Papp (good) |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Negative |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 385.42 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.31 |
| Fsp3 | 0.368 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.701 |
| SA Score | 2.87 (1=easy, 10=hard) |
| CNS MPO | 2.63 / 4.0 |
| Formula | C19H21F2N7 |
| Exact Mass | 385.1827 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15,v17,v18 |
| Best Source Score | 0.7066 |
| Best Source Rank | #182 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GCPRTALHNOXYQB-UHFFFAOYSA-N |
| Filter Pass | Yes |
Retrosynthetic Analysis
Retrosynthetic analysis not yet run for this compound.
About
Retrosynthetic analysis decomposes the target molecule into purchasable building blocks using learned reaction templates.
A feasible route means the molecule can theoretically be synthesized from commercially available starting materials.
Min steps indicates the shortest synthesis route found.