BBP-21624 Yellow

Cc1cc(Nc2cc(C3CN(c4nc(C)c(F)c(C)n4)CCN3)c(F)cc2F)n[nH]1
0.447
Platform Score
2D Structure
BBP-21624
C20H22F3N7 | Exact mass: 417.1889
Key Metrics
-7.4
Vina (kcal/mol)
#682
Docking Rank
1
Hinge Binder
82
TPSA
417
MW
3
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-7.44
kcal/mol (molecular docking)
Docking Rank#682 of 1,249
Consensus Score0.2803
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.44 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP3.44
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.604
SA Score3.51 (1=easy, 10=hard)
CNS MPO2.02 / 4.0
FormulaC20H22F3N7
Exact Mass417.1889
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6323
Best Source Rank#832
Hinge Binder Aminopyrazole DAD
InChIKeyFKHWJCPNXACVMV-UHFFFAOYSA-N
Filter PassYes