BBP-20325 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3nc(N4CC(F)(F)C4)ncc3F)C2)n1
0.490
Platform Score
2D Structure
BBP-20325
C21H23F3N8 | Exact mass: 444.1998
Key Metrics
-7.2
Vina (kcal/mol)
#1405
Docking Rank
1
Hinge Binder
86
TPSA
444
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.18
kcal/mol (molecular docking)
Docking Rank#1405 of 1,249
Consensus Score0.2388
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 Weight444.47 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.54
Fsp30.429
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.623
SA Score3.65 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC21H23F3N8
Exact Mass444.1998
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CCC5)C4)C3)C2)C1
Source Versionsv15
Best Source Score0.6812
Best Source Rank#398
Hinge Binder Aminopyrazole DAD
InChIKeyHIDZSUGPAFZHNV-UHFFFAOYSA-N
Filter PassYes