BBP-20891 Yellow

Cc1cc(Nc2cc(C3CCOCC3)nc(N(C)c3c(F)cc(F)cc3F)n2)n[nH]1
0.499
Platform Score
2D Structure
BBP-20891
C20H21F3N6O | Exact mass: 418.1729
Key Metrics
-7.1
Vina (kcal/mol)
#1522
Docking Rank
1
Hinge Binder
79
TPSA
418
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.15
kcal/mol (molecular docking)
Docking Rank#1522 of 1,249
Consensus Score0.2329
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight418.42 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.33
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.642
SA Score3.10 (1=easy, 10=hard)
CNS MPO1.93 / 4.0
FormulaC20H21F3N6O
Exact Mass418.1729
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16,v18,v32
Best Source Score0.7845
Best Source Rank#84
Hinge Binder Aminopyrazole DAD
InChIKeyUTZGUXKSSNGLFS-UHFFFAOYSA-N
Filter PassYes