BBP-19701 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(C(=O)c4cc(F)c(F)cc4F)CC3)n2)n[nH]1
0.435
Platform Score
2D Structure
BBP-19701
C20H18F4N6O | Exact mass: 434.1478
Key Metrics
-7.7
Vina (kcal/mol)
#225
Docking Rank
1
Hinge Binder
87
TPSA
434
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.74
kcal/mol (molecular docking)
Docking Rank#225 of 1,249
Consensus Score0.3298
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 Weight434.40 Da
TPSA86.8 A^2
HBD2
HBA6
SlogP3.91
Fsp30.300
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.360
SA Score2.76 (1=easy, 10=hard)
CNS MPO1.93 / 4.0
FormulaC20H18F4N6O
Exact Mass434.1478
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6520
Best Source Rank#609
Hinge Binder Aminopyrazole DAD
InChIKeyUNEYCVOIDVMNDR-UHFFFAOYSA-N
Filter PassYes