BBP-23639 Yellow

CN1CCC(c2ccc(N(C)c3ncc(C4CC4)c(Nc4cc(F)[nH]n4)n3)c(F)c2)C1
0.383
Platform Score
2D Structure
BBP-23639
C22H25F2N7 | Exact mass: 425.214
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
425
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight425.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.29
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.614
SA Score3.68 (1=easy, 10=hard)
CNS MPO1.98 / 4.0
FormulaC22H25F2N7
Exact Mass425.214
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CCCC4)CC3)CCC2C2CC2)C1
Source Versionsv21
Best Source Score-
Best Source Rank#289
Hinge Binder Aminopyrazole DAD
InChIKeyQFQLMDQCCKDERF-UHFFFAOYSA-N
Filter PassYes