BBP-20143 Yellow

CCc1nc(C2CCN(c3cc(Nc4cc(C)[nH]n4)ncc3F)CC2)cs1
0.516
Platform Score
2D Structure
BBP-20143
C19H23FN6S | Exact mass: 386.1689
Key Metrics
-6.8
Vina (kcal/mol)
#2626
Docking Rank
1
Hinge Binder
70
TPSA
386
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.75
kcal/mol (molecular docking)
Docking Rank#2626 of 1,249
Consensus Score0.1683
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 Weight386.50 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP4.40
Fsp30.421
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.680
SA Score2.90 (1=easy, 10=hard)
CNS MPO2.24 / 4.0
FormulaC19H23FN6S
Exact Mass386.1689
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv15
Best Source Score0.7113
Best Source Rank#141
Hinge Binder Aminopyrazole DAD
InChIKeyXSCQJSGTSOQIQC-UHFFFAOYSA-N
Filter PassYes