BBP-21970 Yellow

Cc1cc(F)c(N(C)c2nc(Nc3cc(C)[nH]n3)cc(C3CCN(C)C3)n2)c(Cl)n1
0.448
Platform Score
2D Structure
BBP-21970
C20H24ClFN8 | Exact mass: 430.1796
Key Metrics
-7.0
Vina (kcal/mol)
#1871
Docking Rank
1
Hinge Binder
86
TPSA
431
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
Docking Rank#1871 of 1,249
Consensus Score0.2144
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight430.92 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.94
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.593
SA Score3.73 (1=easy, 10=hard)
CNS MPO1.95 / 4.0
FormulaC20H24ClFN8
Exact Mass430.1796
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7353
Best Source Rank#266
Hinge Binder Aminopyrazole DAD
InChIKeyYTXYCYYPHZZCLL-UHFFFAOYSA-N
Filter PassYes