BBP-22564 Yellow

Cc1cc(Nc2cc(C3CN(C)C3)nc(N(C)c3c(F)cc(C4CC4)cc3F)n2)n[nH]1
0.516
Platform Score
2D Structure
BBP-22564
C22H25F2N7 | Exact mass: 425.214
Key Metrics
-6.7
Vina (kcal/mol)
#2650
Docking Rank
1
Hinge Binder
73
TPSA
425
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.74
kcal/mol (molecular docking)
Docking Rank#2650 of 1,249
Consensus Score0.1660
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 Weight425.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.20
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.617
SA Score3.21 (1=easy, 10=hard)
CNS MPO2.02 / 4.0
FormulaC22H25F2N7
Exact Mass425.214
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)CC3)CC(C3CCC3)C2)C1
Source Versionsv18
Best Source Score0.8062
Best Source Rank#2
Hinge Binder Aminopyrazole DAD
InChIKeyOWQMNSCAAXYIPC-UHFFFAOYSA-N
Filter PassYes