BBP-19567 Yellow

COc1ccc(F)cc1Sc1nc(Nc2cc(C)[nH]n2)cc(C2CC2)n1
0.492
Platform Score
2D Structure
BBP-19567
C18H18FN5OS | Exact mass: 371.1216
Key Metrics
-7.0
Vina (kcal/mol)
#2049
Docking Rank
1
Hinge Binder
76
TPSA
371
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.96
kcal/mol (molecular docking)
Docking Rank#2049 of 1,249
Consensus Score0.2030
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.5 (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 Weight371.44 Da
TPSA75.7 A^2
HBD2
HBA6
SlogP4.43
Fsp30.278
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.625
SA Score2.76 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC18H18FN5OS
Exact Mass371.1216
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv14
Best Source Score0.6652
Best Source Rank#454
Hinge Binder Aminopyrazole DAD
InChIKeyTURIYDQPBYXPBI-UHFFFAOYSA-N
Filter PassYes