BBP-19374 Green

Cc1cc(N2CC(c3cccc(Nc4cc(C)[nH]n4)c3)C2)nc(C2CC2)n1
0.562
Platform Score
2D Structure
BBP-19374
C21H24N6 | Exact mass: 360.2062
Key Metrics
-7.8
Vina (kcal/mol)
#197
Docking Rank
1
Hinge Binder
70
TPSA
360
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.78
kcal/mol (molecular docking)
Docking Rank#197 of 1,249
Consensus Score0.3368
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 Weight360.47 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.04
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.719
SA Score2.70 (1=easy, 10=hard)
CNS MPO2.60 / 4.0
FormulaC21H24N6
Exact Mass360.2062
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv14
Best Source Score0.6866
Best Source Rank#247
Hinge Binder Aminopyrazole DAD
InChIKeyJXEKDTNNJNMBAP-UHFFFAOYSA-N
Filter PassYes