BBP-17934 Green

Cc1cc(Nc2ccc(F)c(N3CCOC(c4ccc(F)cc4)C3)n2)n[nH]1
0.529
Platform Score
2D Structure
BBP-17934
C19H19F2N5O | Exact mass: 371.1558
Key Metrics
-8.0
Vina (kcal/mol)
#79
Docking Rank
1
Hinge Binder
66
TPSA
371
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-8.01
kcal/mol (molecular docking)
Docking Rank#79 of 1,249
Consensus Score0.3734
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 Weight371.39 Da
TPSA66.1 A^2
HBD2
HBA5
SlogP3.71
Fsp30.263
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.732
SA Score3.05 (1=easy, 10=hard)
CNS MPO2.74 / 4.0
FormulaC19H19F2N5O
Exact Mass371.1558
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv12
Best Source Score0.4839
Best Source Rank#702
Hinge Binder Aminopyrazole DAD
InChIKeyKFRFBJTUCVQFQW-UHFFFAOYSA-N
Filter PassYes