BBP-28810 Green

Cc1cc(Nc2ncnc(N(C)c3c(F)cc(CN4CCCC4)cc3F)c2F)n[nH]1
0.495
Platform Score
2D Structure
BBP-28810
C20H22F3N7 | Exact mass: 417.1889
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
417
MW
2
HBD
4.0
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.44 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.03
Fsp30.350
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.631
SA Score2.98 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC20H22F3N7
Exact Mass417.1889
Classification
Scaffold (Murcko)C1CCC(CC2CCC(CC3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv36
Best Source Score0.7647
Best Source Rank#511
Hinge Binder Aminopyrazole DAD
InChIKeyXEENFTXRHDKSON-UHFFFAOYSA-N
Filter PassYes