BBP-19250 Green

Cc1cc(Nc2cc(C3CCC4Cc5ccc(F)c(F)c5C(=O)N4C3)ccn2)n[nH]1
0.554
Platform Score
2D Structure
BBP-19250
C22H21F2N5O | Exact mass: 409.1714
Key Metrics
-8.0
Vina (kcal/mol)
#69
Docking Rank
1
Hinge Binder
74
TPSA
409
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-8.04
kcal/mol (molecular docking)
Docking Rank#69 of 1,249
Consensus Score0.3785
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 Weight409.44 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.08
Fsp30.318
Rotatable Bonds3
Rings5 (3 aromatic)
QED0.684
SA Score3.63 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC22H21F2N5O
Exact Mass409.1714
Classification
Scaffold (Murcko)CC1C2CCCCC2CC2CCC(C3CCCC(CC4CCCC4)C3)CC21
Source Versionsv14
Best Source Score0.7018
Best Source Rank#116
Hinge Binder Aminopyrazole DAD
InChIKeyJRTOLVKZDKNYSF-UHFFFAOYSA-N
Filter PassYes