BBP-20502 Green

Cc1cc(Nc2ncc(F)c(N3CCC(C4Cc5ccccc54)CC3)n2)n[nH]1
0.604
Platform Score
2D Structure
BBP-20502
C21H23FN6 | Exact mass: 378.1968
Key Metrics
-7.9
Vina (kcal/mol)
#125
Docking Rank
1
Hinge Binder
70
TPSA
378
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.90
kcal/mol (molecular docking)
Docking Rank#125 of 1,249
Consensus Score0.3563
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 Weight378.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.95
Fsp30.381
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.720
SA Score3.16 (1=easy, 10=hard)
CNS MPO2.52 / 4.0
FormulaC21H23FN6
Exact Mass378.1968
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CC5CCCCC54)CC3)C2)C1
Source Versionsv15
Best Source Score0.6582
Best Source Rank#594
Hinge Binder Aminopyrazole DAD
InChIKeyOFZDRELWHVOAFO-UHFFFAOYSA-N
Filter PassYes