BBP-19682 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)C2CCN(Cc3ccc(F)c(F)c3F)C2)n1
0.538
Platform Score
2D Structure
BBP-19682
C23H26F3N7 | Exact mass: 457.2202
Key Metrics
-7.2
Vina (kcal/mol)
#1365
Docking Rank
1
Hinge Binder
73
TPSA
458
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1365 of 1,249
Consensus Score0.2407
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 Weight457.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.26
Fsp30.435
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.517
SA Score3.42 (1=easy, 10=hard)
CNS MPO1.76 / 4.0
FormulaC23H26F3N7
Exact Mass457.2202
Classification
Scaffold (Murcko)C1CCC(CC2CCC(CC3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6539
Best Source Rank#585
Hinge Binder Aminopyrazole DAD
InChIKeyZDJJRUCGSJHPTH-UHFFFAOYSA-N
Filter PassYes