BBP-09203 Yellow

Cc1c[nH]nc1Nc1cc(N(C)C)nc(N(C)c2c(F)cc(C3CC3)cc2F)n1
0.488
Platform Score
2D Structure
BBP-09203
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
-6.4
Vina (kcal/mol)
#3011
Docking Rank
1
Hinge Binder
73
TPSA
399
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.45
kcal/mol (molecular docking)
Docking Rank#3011 of 1,249
Consensus Score0.1185
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 Weight399.45 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.24
Fsp30.350
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.646
SA Score3.38 (1=easy, 10=hard)
CNS MPO2.19 / 4.0
FormulaC20H23F2N7
Exact Mass399.1983
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)CC3)C2)C1
Source Versionsv23
Best Source Score0.8149
Best Source Rank#889
Hinge Binder Aminopyrazole DAD
InChIKeyRYTJICCHIKQUSK-UHFFFAOYSA-N
Filter PassYes