BBP-18259 Yellow

Cc1c(F)cc(Nc2cc(C3CC3)[nH]n2)cc1-c1nc(N2CCN(C)CC2)ncc1Cl
0.520
Platform Score
2D Structure
BBP-18259
C22H25ClFN7 | Exact mass: 441.1844
Key Metrics
-7.2
Vina (kcal/mol)
#1382
Docking Rank
1
Hinge Binder
73
TPSA
442
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.19
kcal/mol (molecular docking)
Docking Rank#1382 of 1,249
Consensus Score0.2399
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 Weight441.94 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.34
Fsp30.409
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.613
SA Score2.85 (1=easy, 10=hard)
CNS MPO1.83 / 4.0
FormulaC22H25ClFN7
Exact Mass441.1844
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv13
Best Source Score0.6730
Best Source Rank#30
Hinge Binder Aminopyrazole DAD
InChIKeyKJEQCYURMANJJX-UHFFFAOYSA-N
Filter PassYes