BBP-21160 Yellow

Cc1cc(Nc2ncc(F)c(N3c4ccc(C)c(C)c4CCC3C)n2)n[nH]1
0.517
Platform Score
2D Structure
BBP-21160
C20H23FN6 | Exact mass: 366.1968
Key Metrics
-7.3
Vina (kcal/mol)
#1160
Docking Rank
1
Hinge Binder
70
TPSA
366
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.25
kcal/mol (molecular docking)
Docking Rank#1160 of 1,249
Consensus Score0.2505
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 Weight366.44 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.48
Fsp30.350
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.715
SA Score3.35 (1=easy, 10=hard)
CNS MPO2.34 / 4.0
FormulaC20H23FN6
Exact Mass366.1968
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC4CCCCC43)C2)C1
Source Versionsv16
Best Source Score0.7069
Best Source Rank#320
Hinge Binder Aminopyrazole DAD
InChIKeyBNUXRTASBPNPEV-UHFFFAOYSA-N
Filter PassYes