BBP-21195 Yellow

CCn1ncc(F)c(N2CCC(c3cc(F)c(F)c(Nc4cc(C)[nH]n4)c3)C2)c1=O
0.513
Platform Score
2D Structure
BBP-21195
C20H21F3N6O | Exact mass: 418.1729
Key Metrics
-6.8
Vina (kcal/mol)
#2460
Docking Rank
1
Hinge Binder
79
TPSA
418
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.82
kcal/mol (molecular docking)
Docking Rank#2460 of 1,249
Consensus Score0.1798
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 Weight418.42 Da
TPSA78.8 A^2
HBD2
HBA6
SlogP3.45
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.664
SA Score3.50 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC20H21F3N6O
Exact Mass418.1729
Classification
Scaffold (Murcko)CC1CCCCC1C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16
Best Source Score0.7009
Best Source Rank#361
Hinge Binder Aminopyrazole DAD
InChIKeyLWFXFMVYCIDREN-UHFFFAOYSA-N
Filter PassYes