BBP-25684 Yellow

CCn1cc(-c2nc(C)nc(Nc3cc(C)[nH]n3)c2C2CC2)c(Cl)n1
0.445
Platform Score
2D Structure
BBP-25684
C17H20ClN7 | Exact mass: 357.1469
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
84
TPSA
358
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.3 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight357.85 Da
TPSA84.3 A^2
HBD2
HBA6
SlogP3.97
Fsp30.412
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.721
SA Score3.15 (1=easy, 10=hard)
CNS MPO2.46 / 4.0
FormulaC17H20ClN7
Exact Mass357.1469
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC3)C2C2CC2)C1
Source Versionsv32
Best Source Score0.7161
Best Source Rank#721
Hinge Binder Aminopyrazole DAD
InChIKeyFVOPARXPRAMUFC-UHFFFAOYSA-N
Filter PassYes