BBP-19865 Green

Cc1cc(Nc2ccc(F)c(Oc3cc(C(=O)N4CCN(C)CC4)ccc3C)c2)n[nH]1
0.565
Platform Score
2D Structure
BBP-19865
C23H26FN5O2 | Exact mass: 423.2071
Key Metrics
-8.0
Vina (kcal/mol)
#92
Docking Rank
1
Hinge Binder
73
TPSA
423
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.98
kcal/mol (molecular docking)
Docking Rank#92 of 1,249
Consensus Score0.3689
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 Weight423.49 Da
TPSA73.5 A^2
HBD2
HBA5
SlogP4.09
Fsp30.304
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.647
SA Score2.41 (1=easy, 10=hard)
CNS MPO2.08 / 4.0
FormulaC23H26FN5O2
Exact Mass423.2071
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC(CC2CCCC(CC3CCCC3)C2)C1
Source Versionsv14
Best Source Score0.6350
Best Source Rank#792
Hinge Binder Aminopyrazole DAD
InChIKeyDYBMROXECCBLGN-UHFFFAOYSA-N
Filter PassYes