BBP-24979 Green

CCN1CCN(c2nc(Nc3cc(C)[nH]n3)c(C3CC3)c(-c3ccc(F)cc3F)n2)CC1
0.494
Platform Score
2D Structure
BBP-24979
C23H27F2N7 | Exact mass: 439.2296
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
440
MW
2
HBD
4.2
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight439.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.22
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.599
SA Score2.78 (1=easy, 10=hard)
CNS MPO1.91 / 4.0
FormulaC23H27F2N7
Exact Mass439.2296
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)C(C3CC3)C(C3CCCCC3)C2)CC1
Source Versionsv31,v33
Best Source Score0.7047
Best Source Rank#926
Hinge Binder Aminopyrazole DAD
InChIKeyBDMNVAJDGJZIFM-UHFFFAOYSA-N
Filter PassYes