BBP-28504 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(N(C)C)cc3F)ncc2C2CC2)n[nH]1
0.510
Platform Score
2D Structure
BBP-28504
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
-7.4
Vina (kcal/mol)
#874
Docking Rank
1
Hinge Binder
73
TPSA
399
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.35
kcal/mol (molecular docking)
Docking Rank#874 of 1,249
Consensus Score0.2665
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight399.45 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.24
Fsp30.350
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.646
SA Score3.14 (1=easy, 10=hard)
CNS MPO2.19 / 4.0
FormulaC20H23F2N7
Exact Mass399.1983
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1
Source Versionsv36
Best Source Score0.7903
Best Source Rank#106
Hinge Binder Aminopyrazole DAD
InChIKeyAGBSQLFKUDJESO-UHFFFAOYSA-N
Filter PassYes