BBP-20645 Yellow

Cc1cc(Nc2cc(C3CC3C)[nH]c(=NC3Cc4cccc(F)c4C3)n2)n[nH]1
0.490
Platform Score
2D Structure
BBP-20645
C21H23FN6 | Exact mass: 378.1968
Key Metrics
-7.1
Vina (kcal/mol)
#1528
Docking Rank
1
Hinge Binder
82
TPSA
378
MW
3
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.14
kcal/mol (molecular docking)
Docking Rank#1528 of 1,249
Consensus Score0.2326
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight378.46 Da
TPSA81.8 A^2
HBD3
HBA4
SlogP3.52
Fsp30.381
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.650
SA Score4.40 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC21H23FN6
Exact Mass378.1968
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CC4CCCCC4C3)CC(C3CC3)C2)C1
Source Versionsv15
Best Source Score0.6272
Best Source Rank#751
Hinge Binder Aminopyrazole DAD
InChIKeyJWRPLDMVYWWOGZ-UHFFFAOYSA-N
Filter PassYes