BBP-19666 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCC(c4ccc(F)cc4)CC3)n2)n[nH]1
0.532
Platform Score
2D Structure
BBP-19666
C20H22ClFN6 | Exact mass: 400.1579
Key Metrics
-6.9
Vina (kcal/mol)
#2299
Docking Rank
1
Hinge Binder
61
TPSA
401
MW
1
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
Docking Rank#2299 of 1,249
Consensus Score0.1902
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 Weight400.89 Da
TPSA60.9 A^2
HBD1
HBA5
SlogP4.45
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.701
SA Score2.85 (1=easy, 10=hard)
CNS MPO2.55 / 4.0
FormulaC20H22ClFN6
Exact Mass400.1579
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6554
Best Source Rank#566
Hinge Binder Aminopyrazole DAD
InChIKeyBHLOFXHFJMJQOM-UHFFFAOYSA-N
Filter PassYes