BBP-27591 LEAD Green
Cc1cc(Nc2nc(N(C)c3ccc(F)cc3F)nc(N3CC4CC43)c2C2CC2)n[nH]1
0.477
Platform Score
2D Structure
C22H23F2N7 | Exact mass: 423.1983
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
423
MW
2
HBD
4.4
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 |
| Efflux Risk (P-gp) | P-gp Substrate — likely effluxed at BBB. ER predicted >2.0 |
| Intestinal Absorption | High |
| 3D PSA | 26.9 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.75 log Papp (good) |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 423.47 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.38 |
| Fsp3 | 0.409 |
| Rotatable Bonds | 6 |
| Rings | 6 (3 aromatic) |
| QED | 0.613 |
| SA Score | 3.93 (1=easy, 10=hard) |
| CNS MPO | 1.94 / 4.0 |
| Formula | C22H23F2N7 |
| Exact Mass | 423.1983 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CC4CC43)C2)CC1 |
| Source Versions | v34 |
| Best Source Score | 0.7096 |
| Best Source Rank | #941 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | RPXRYRZPFJFHBM-UHFFFAOYSA-N |
| Filter Pass | Yes |
| Filter Notes | rings=6,max_ring=6 |
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.