BBP-20033 Yellow

Cc1cc(Nc2nccc(N3CCC(c4cccc(F)c4)CC3)n2)n[nH]1
0.545
Platform Score
2D Structure
BBP-20033
C19H21FN6 | Exact mass: 352.1812
Key Metrics
-7.5
Vina (kcal/mol)
#618
Docking Rank
1
Hinge Binder
70
TPSA
352
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.46
kcal/mol (molecular docking)
Docking Rank#618 of 1,249
Consensus Score0.2850
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 Weight352.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.77
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.748
SA Score2.49 (1=easy, 10=hard)
CNS MPO2.74 / 4.0
FormulaC19H21FN6
Exact Mass352.1812
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6191
Best Source Rank#981
Hinge Binder Aminopyrazole DAD
InChIKeyDMWJXVNBMLIARZ-UHFFFAOYSA-N
Filter PassYes