BBP-21717 Yellow

Cc1cc(Nc2cccc(C3CCN(C(=O)c4ncc(F)cn4)C3)c2)n[nH]1
0.445
Platform Score
2D Structure
BBP-21717
C19H19FN6O | Exact mass: 366.1604
Key Metrics
-7.1
Vina (kcal/mol)
#1655
Docking Rank
1
Hinge Binder
87
TPSA
366
MW
2
HBD
3.0
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.11
kcal/mol (molecular docking)
Docking Rank#1655 of 1,249
Consensus Score0.2263
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight366.40 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.02
Fsp30.263
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.741
SA Score3.10 (1=easy, 10=hard)
CNS MPO2.86 / 4.0
FormulaC19H19FN6O
Exact Mass366.1604
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16
Best Source Score0.6151
Best Source Rank#928
Hinge Binder Aminopyrazole DAD
InChIKeyAKHCEANQZRYCIR-UHFFFAOYSA-N
Filter PassYes