BBP-19761 Yellow

Cc1cc(N(C)c2nc(N3CCC(Oc4ccccc4F)CC3)ncc2Cl)n[nH]1
0.513
Platform Score
2D Structure
BBP-19761
C20H22ClFN6O | Exact mass: 416.1528
Key Metrics
-6.6
Vina (kcal/mol)
#2876
Docking Rank
1
Hinge Binder
70
TPSA
417
MW
1
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.59
kcal/mol (molecular docking)
Docking Rank#2876 of 1,249
Consensus Score0.1419
ReceptorPLK4 (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 MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight416.89 Da
TPSA70.2 A^2
HBD1
HBA6
SlogP4.12
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.674
SA Score2.91 (1=easy, 10=hard)
CNS MPO2.49 / 4.0
FormulaC20H22ClFN6O
Exact Mass416.1528
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6447
Best Source Rank#676
Hinge Binder Aminopyrazole DAD
InChIKeyGKJAETAGMKNKMA-UHFFFAOYSA-N
Filter PassYes