BBP-20544 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCC(c4ncc(C)s4)CC3)n2)n[nH]1
0.515
Platform Score
2D Structure
BBP-20544
C18H22ClN7S | Exact mass: 403.1346
Key Metrics
-6.8
Vina (kcal/mol)
#2554
Docking Rank
1
Hinge Binder
74
TPSA
404
MW
1
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.78
kcal/mol (molecular docking)
Docking Rank#2554 of 1,249
Consensus Score0.1731
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.94 Da
TPSA73.8 A^2
HBD1
HBA7
SlogP4.08
Fsp30.444
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.707
SA Score3.23 (1=easy, 10=hard)
CNS MPO2.56 / 4.0
FormulaC18H22ClN7S
Exact Mass403.1346
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv15
Best Source Score0.6508
Best Source Rank#638
Hinge Binder Aminopyrazole DAD
InChIKeyXNUKFWONXBBMBT-UHFFFAOYSA-N
Filter PassYes