BBP-21826 Yellow

Cc1cc(Nc2cc(C3CCN(C)C3)nc(N(C)c3sc(C)cc3F)n2)n[nH]1
0.540
Platform Score
2D Structure
BBP-21826
C19H24FN7S | Exact mass: 401.1798
Key Metrics
-6.9
Vina (kcal/mol)
#2250
Docking Rank
1
Hinge Binder
73
TPSA
402
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.90
kcal/mol (molecular docking)
Docking Rank#2250 of 1,249
Consensus Score0.1927
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 Weight401.51 Da
TPSA73.0 A^2
HBD2
HBA7
SlogP3.95
Fsp30.421
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.674
SA Score3.81 (1=easy, 10=hard)
CNS MPO2.32 / 4.0
FormulaC19H24FN7S
Exact Mass401.1798
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)C1
Source Versionsv17,v18
Best Source Score0.7712
Best Source Rank#47
Hinge Binder Aminopyrazole DAD
InChIKeyJVCVJIPZPMCLPV-UHFFFAOYSA-N
Filter PassYes