BBP-19652 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4ncc(F)s4)CC3)n(C)n2)n[nH]1
0.527
Platform Score
2D Structure
BBP-19652
C17H22FN7S | Exact mass: 375.1641
Key Metrics
-6.3
Vina (kcal/mol)
#3088
Docking Rank
1
Hinge Binder
75
TPSA
375
MW
2
HBD
3.2
SlogP
Display Controls
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PLK4 Docking Result
-6.33
kcal/mol (molecular docking)
Docking Rank#3088 of 1,249
Consensus Score0.0989
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
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight375.48 Da
TPSA74.7 A^2
HBD2
HBA7
SlogP3.17
Fsp30.471
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.716
SA Score3.19 (1=easy, 10=hard)
CNS MPO2.87 / 4.0
FormulaC17H22FN7S
Exact Mass375.1641
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)C1
Source Versionsv14
Best Source Score0.6568
Best Source Rank#552
Hinge Binder Aminopyrazole DAD
InChIKeyBXEDUHISOAMHGF-UHFFFAOYSA-N
Filter PassYes