BBP-20914 Green

Cc1ncc(F)c(N2CCC(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)n3)CC2)n1
0.496
Platform Score
2D Structure
BBP-20914
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
-7.9
Vina (kcal/mol)
#134
Docking Rank
1
Hinge Binder
83
TPSA
399
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.88
kcal/mol (molecular docking)
Docking Rank#134 of 1,249
Consensus Score0.3520
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight399.45 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.93
Fsp30.400
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.692
SA Score3.00 (1=easy, 10=hard)
CNS MPO2.22 / 4.0
FormulaC20H23F2N7
Exact Mass399.1983
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16,v18
Best Source Score0.7547
Best Source Rank#32
Hinge Binder Aminopyrazole DAD
InChIKeyAUWDSPAJKJTFNL-UHFFFAOYSA-N
Filter PassYes