BBP-19414 Yellow

Cc1cc(Nc2ncc(Cl)c(N3CCCC(Oc4ccc(F)cc4F)C3)n2)n[nH]1
0.491
Platform Score
2D Structure
BBP-19414
C19H19ClF2N6O | Exact mass: 420.1277
Key Metrics
-6.8
Vina (kcal/mol)
#2387
Docking Rank
1
Hinge Binder
79
TPSA
421
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.85
kcal/mol (molecular docking)
Docking Rank#2387 of 1,249
Consensus Score0.1839
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 Weight420.85 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.23
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.643
SA Score3.15 (1=easy, 10=hard)
CNS MPO1.96 / 4.0
FormulaC19H19ClF2N6O
Exact Mass420.1277
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6819
Best Source Rank#292
Hinge Binder Aminopyrazole DAD
InChIKeyJPJRNOFAXHAYIC-UHFFFAOYSA-N
Filter PassYes