BBP-20523 Green

Cc1cc(Nc2cc(-c3nc(C)c(C4CCN(C)CC4)s3)ccn2)n[nH]1
0.544
Platform Score
2D Structure
BBP-20523
C19H24N6S | Exact mass: 368.1783
Key Metrics
-7.5
Vina (kcal/mol)
#468
Docking Rank
1
Hinge Binder
70
TPSA
369
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.54
kcal/mol (molecular docking)
Docking Rank#468 of 1,249
Consensus Score0.2979
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight368.51 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP4.10
Fsp30.421
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.726
SA Score2.84 (1=easy, 10=hard)
CNS MPO2.52 / 4.0
FormulaC19H24N6S
Exact Mass368.1783
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6542
Best Source Rank#616
Hinge Binder Aminopyrazole DAD
InChIKeyZTGMHOCLNHBXNT-UHFFFAOYSA-N
Filter PassYes