BBP-20768 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCC(Sc4ncc(Cl)c(C)n4)C3)n2)n[nH]1
0.417
Platform Score
2D Structure
BBP-20768
C18H20Cl2N8S | Exact mass: 450.0909
Key Metrics
-7.2
Vina (kcal/mol)
#1256
Docking Rank
1
Hinge Binder
87
TPSA
451
MW
1
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.22
kcal/mol (molecular docking)
Docking Rank#1256 of 1,249
Consensus Score0.2458
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight451.39 Da
TPSA86.7 A^2
HBD1
HBA8
SlogP4.05
Fsp30.389
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.582
SA Score3.86 (1=easy, 10=hard)
CNS MPO2.07 / 4.0
FormulaC18H20Cl2N8S
Exact Mass450.0909
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.5990
Best Source Rank#877
Hinge Binder Aminopyrazole DAD
InChIKeyIQLXODKINGRAHO-UHFFFAOYSA-N
Filter PassYes