BBP-06097 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(N4CC5CC4CS5)cc3F)ncc2F)n[nH]1
0.498
Platform Score
2D Structure
BBP-06097
C20H20F3N7S | Exact mass: 447.1453
Key Metrics
-6.7
Vina (kcal/mol)
#2660
Docking Rank
1
Hinge Binder
73
TPSA
447
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.73
kcal/mol (molecular docking)
Docking Rank#2660 of 1,249
Consensus Score0.1649
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 Weight447.49 Da
TPSA73.0 A^2
HBD2
HBA7
SlogP4.13
Fsp30.350
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.609
SA Score4.91 (1=easy, 10=hard)
CNS MPO1.90 / 4.0
FormulaC20H20F3N7S
Exact Mass447.1453
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC5CCC4C5)CC3)C2)C1
Source Versionsv20
Best Source Score0.8493
Best Source Rank#77
Hinge Binder Aminopyrazole DAD
InChIKeyKRGXWKIDRSIZSU-UHFFFAOYSA-N
Filter PassYes