BBP-21738 Red
Cc1cc(Nc2cc(C3CCN(C)CC3)nc(N(C)CCc3ccccc3)n2)n[nH]1
0.458
Platform Score
2D Structure
C23H31N7 | Exact mass: 405.2641
Key Metrics
-7.2
Vina (kcal/mol)
#1218
Docking Rank
1
Hinge Binder
73
TPSA
406
MW
2
HBD
3.7
SlogP
Display Controls
PLK4 Docking Result
-7.24
kcal/mol (molecular docking)
| Docking Rank | #1218 of 1,249 |
| Consensus Score | 0.2476 |
| 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 |
| Efflux Risk (P-gp) | P-gp Substrate — likely effluxed at BBB. ER predicted >2.0 |
| Intestinal Absorption | High |
| 3D PSA | 50.0 A² (CNS-favorable) |
| MDCK Perm (predicted) | -4.75 log Papp (good) |
| CYP3A4 Inhibitor | Non-inhibitor |
| Hepatotoxicity | Negative |
Flags: ["hERG_risk", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 405.55 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.74 |
| Fsp3 | 0.435 |
| Rotatable Bonds | 7 |
| Rings | 4 (3 aromatic) |
| QED | 0.624 |
| SA Score | 2.71 (1=easy, 10=hard) |
| CNS MPO | 2.39 / 4.0 |
| Formula | C23H31N7 |
| Exact Mass | 405.2641 |
Classification
| Scaffold (Murcko) | C1CCC(CCCC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6102 |
| Best Source Rank | #951 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | ZKKHFMRWHUVADZ-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.