BBP-21552 Green

Cc1cc(Nc2ncc(F)c(N3CC4CCC(c5ccccc5C)C4C3)n2)n[nH]1
0.586
Platform Score
2D Structure
BBP-21552
C22H25FN6 | Exact mass: 392.2125
Key Metrics
-8.3
Vina (kcal/mol)
#38
Docking Rank
1
Hinge Binder
70
TPSA
392
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-8.34
kcal/mol (molecular docking)
Docking Rank#38 of 1,249
Consensus Score0.4275
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 Weight392.48 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.33
Fsp30.409
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.692
SA Score3.66 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC22H25FN6
Exact Mass392.2125
Classification
Scaffold (Murcko)C1CCC(C2CCC3CC(C4CCCC(CC5CCCC5)C4)CC32)CC1
Source Versionsv16
Best Source Score0.6462
Best Source Rank#757
Hinge Binder Aminopyrazole DAD
InChIKeyOFVPYXUWOBPADT-UHFFFAOYSA-N
Filter PassYes