BBP-20380 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3nccs3)CC2)n1
0.508
Platform Score
2D Structure
BBP-20380
C19H24N6S | Exact mass: 368.1783
Key Metrics
-6.2
Vina (kcal/mol)
#3136
Docking Rank
1
Hinge Binder
70
TPSA
369
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.16
kcal/mol (molecular docking)
Docking Rank#3136 of 1,249
Consensus Score0.0714
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight368.51 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP4.00
Fsp30.421
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.712
SA Score2.80 (1=easy, 10=hard)
CNS MPO2.57 / 4.0
FormulaC19H24N6S
Exact Mass368.1783
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15,v16
Best Source Score0.6739
Best Source Rank#460
Hinge Binder Aminopyrazole DAD
InChIKeyXGTIWMCBNXHGPB-UHFFFAOYSA-N
Filter PassYes