BBP-19536 Yellow

Cc1cc(Nc2cc(C3CC(=O)N(c4ncc(C5CC5)s4)C3)n(C)c2)n[nH]1
0.525
Platform Score
2D Structure
BBP-19536
C19H22N6OS | Exact mass: 382.1576
Key Metrics
-6.3
Vina (kcal/mol)
#3087
Docking Rank
1
Hinge Binder
79
TPSA
382
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.33
kcal/mol (molecular docking)
Docking Rank#3087 of 1,249
Consensus Score0.0990
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.5 (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 Weight382.49 Da
TPSA78.8 A^2
HBD2
HBA6
SlogP3.65
Fsp30.421
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.706
SA Score3.81 (1=easy, 10=hard)
CNS MPO2.53 / 4.0
FormulaC19H22N6OS
Exact Mass382.1576
Classification
Scaffold (Murcko)CC1CC(C2CCC(CC3CCCC3)C2)CC1C1CCC(C2CC2)C1
Source Versionsv14
Best Source Score0.6686
Best Source Rank#421
Hinge Binder Aminopyrazole DAD
InChIKeyGPIZQPGUGKDUSE-UHFFFAOYSA-N
Filter PassYes