BBP-20410 Yellow

Cc1cc(Nc2ncc(F)c(N3CCCc4cc(C)c(C)cc43)n2)n[nH]1
0.514
Platform Score
2D Structure
BBP-20410
C19H21FN6 | Exact mass: 352.1812
Key Metrics
-7.1
Vina (kcal/mol)
#1746
Docking Rank
1
Hinge Binder
70
TPSA
352
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.07
kcal/mol (molecular docking)
Docking Rank#1746 of 1,249
Consensus Score0.2208
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight352.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.09
Fsp30.316
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.743
SA Score2.76 (1=easy, 10=hard)
CNS MPO2.58 / 4.0
FormulaC19H21FN6
Exact Mass352.1812
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC4CCCCC43)C2)C1
Source Versionsv15
Best Source Score0.6712
Best Source Rank#493
Hinge Binder Aminopyrazole DAD
InChIKeyKXFFDBKTKXHIGQ-UHFFFAOYSA-N
Filter PassYes