BBP-19490 Green

Cc1cc(N(C)c2ncc(Cl)c(N3CCc4cc(F)cc(F)c4C3)n2)n[nH]1
0.559
Platform Score
2D Structure
BBP-19490
C18H17ClF2N6 | Exact mass: 390.1171
Key Metrics
-8.1
Vina (kcal/mol)
#56
Docking Rank
1
Hinge Binder
61
TPSA
391
MW
1
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-8.14
kcal/mol (molecular docking)
Docking Rank#56 of 1,249
Consensus Score0.3952
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight390.83 Da
TPSA60.9 A^2
HBD1
HBA5
SlogP3.77
Fsp30.278
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.737
SA Score3.16 (1=easy, 10=hard)
CNS MPO2.97 / 4.0
FormulaC18H17ClF2N6
Exact Mass390.1171
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv14
Best Source Score0.6738
Best Source Rank#370
Hinge Binder Aminopyrazole DAD
InChIKeyVRDTVCDHTMJKGE-UHFFFAOYSA-N
Filter PassYes