BBP-19320 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3ncc(C4CC4)s3)C2)n1
0.517
Platform Score
2D Structure
BBP-19320
C20H24N6S | Exact mass: 380.1783
Key Metrics
-6.6
Vina (kcal/mol)
#2880
Docking Rank
1
Hinge Binder
70
TPSA
381
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-6.58
kcal/mol (molecular docking)
Docking Rank#2880 of 1,249
Consensus Score0.1410
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight380.52 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP4.49
Fsp30.450
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.682
SA Score3.51 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC20H24N6S
Exact Mass380.1783
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv14
Best Source Score0.6942
Best Source Rank#189
Hinge Binder Aminopyrazole DAD
InChIKeyJQBJUELFGQRXQM-UHFFFAOYSA-N
Filter PassYes