BBP-21131 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(N(C)c4cc(F)cc(F)c4F)C3)n2)n[nH]1
0.503
Platform Score
2D Structure
BBP-21131
C19H19F4N7 | Exact mass: 421.1638
Key Metrics
-7.2
Vina (kcal/mol)
#1383
Docking Rank
1
Hinge Binder
73
TPSA
421
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1383 of 1,249
Consensus Score0.2399
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight421.40 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.52
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.485
SA Score3.41 (1=easy, 10=hard)
CNS MPO2.39 / 4.0
FormulaC19H19F4N7
Exact Mass421.1638
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.7113
Best Source Rank#284
Hinge Binder Aminopyrazole DAD
InChIKeyJMOBYMLSIAEGJP-UHFFFAOYSA-N
Filter PassYes