BBP-20214 Yellow

Cc1cc(Nc2ncc(Cl)c(N3CCC(Oc4cc(F)ccc4F)CC3)n2)n[nH]1
0.503
Platform Score
2D Structure
BBP-20214
C19H19ClF2N6O | Exact mass: 420.1277
Key Metrics
-6.9
Vina (kcal/mol)
#2221
Docking Rank
1
Hinge Binder
79
TPSA
421
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.91
kcal/mol (molecular docking)
Docking Rank#2221 of 1,249
Consensus Score0.1948
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 Score2.73 (1=easy, 10=hard)
CNS MPO1.96 / 4.0
FormulaC19H19ClF2N6O
Exact Mass420.1277
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15,v17
Best Source Score0.6973
Best Source Rank#257
Hinge Binder Aminopyrazole DAD
InChIKeyQFYPAWAFKGNLQY-UHFFFAOYSA-N
Filter PassYes