BBP-06255 Yellow

Cc1cc(Nc2nc(N(C)c3sc(C4CCN(C)C4)cc3F)ncc2F)n[nH]1
0.577
Platform Score
2D Structure
BBP-06255
C18H21F2N7S | Exact mass: 405.1547
Key Metrics
-7.1
Vina (kcal/mol)
#1757
Docking Rank
1
Hinge Binder
73
TPSA
405
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.07
kcal/mol (molecular docking)
Docking Rank#1757 of 1,249
Consensus Score0.2201
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 Weight405.48 Da
TPSA73.0 A^2
HBD2
HBA7
SlogP3.78
Fsp30.389
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.673
SA Score3.84 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC18H21F2N7S
Exact Mass405.1547
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCCC4)C3)C2)C1
Source Versionsv20
Best Source Score0.8299
Best Source Rank#238
Hinge Binder Aminopyrazole DAD
InChIKeyNNRFYNUAPGVGBH-UHFFFAOYSA-N
Filter PassYes