BBP-21166 Green

Cc1cc(Nc2ncc(F)c(N3CCC(c4ccc(F)cc4)CC3C)n2)n[nH]1
0.549
Platform Score
2D Structure
BBP-21166
C20H22F2N6 | Exact mass: 384.1874
Key Metrics
-7.8
Vina (kcal/mol)
#182
Docking Rank
1
Hinge Binder
70
TPSA
384
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.79
kcal/mol (molecular docking)
Docking Rank#182 of 1,249
Consensus Score0.3388
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 Weight384.43 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.30
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.702
SA Score3.40 (1=easy, 10=hard)
CNS MPO2.30 / 4.0
FormulaC20H22F2N6
Exact Mass384.1874
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.7058
Best Source Rank#326
Hinge Binder Aminopyrazole DAD
InChIKeyIAHBMOPGGWYOEV-UHFFFAOYSA-N
Filter PassYes