BBP-19825 Yellow

CCCc1cnc(N2CC(c3cc(Nc4cc(C)[nH]n4)cc(F)n3)C3CC32)nc1
0.447
Platform Score
2D Structure
BBP-19825
C21H24FN7 | Exact mass: 393.2077
Key Metrics
-6.8
Vina (kcal/mol)
#2428
Docking Rank
1
Hinge Binder
83
TPSA
393
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.83
kcal/mol (molecular docking)
Docking Rank#2428 of 1,249
Consensus Score0.1814
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight393.47 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.73
Fsp30.429
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.621
SA Score4.20 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC21H24FN7
Exact Mass393.2077
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCCC(CC4CCCC4)C3)C3CC23)CC1
Source Versionsv14
Best Source Score0.6387
Best Source Rank#744
Hinge Binder Aminopyrazole DAD
InChIKeyYMGUHOMNKRRASR-UHFFFAOYSA-N
Filter PassYes