BBP-24512 Green

CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(N(C)c3c(F)cc(F)cc3F)n2)CC1
0.496
Platform Score
2D Structure
BBP-24512
C22H25F3N8 | Exact mass: 458.2154
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
458
MW
2
HBD
3.8
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 Weight458.49 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.76
Fsp30.409
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.583
SA Score3.04 (1=easy, 10=hard)
CNS MPO1.97 / 4.0
FormulaC22H25F3N8
Exact Mass458.2154
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)C3)CC(C3CCCCC3)C2)CC1
Source Versionsv31
Best Source Score0.7444
Best Source Rank#439
Hinge Binder Aminopyrazole DAD
InChIKeyVFILGDWOJZTNSZ-UHFFFAOYSA-N
Filter PassYes