BBP-09982 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4CN(C)CCN4C)cc3F)ncc2F)n[nH]1
0.526
Platform Score
2D Structure
BBP-09982
C21H25F3N8 | Exact mass: 446.2154
Key Metrics
-6.8
Vina (kcal/mol)
#2628
Docking Rank
1
Hinge Binder
76
TPSA
446
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.75
kcal/mol (molecular docking)
Docking Rank#2628 of 1,249
Consensus Score0.1682
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight446.48 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.35
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.623
SA Score3.63 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC21H25F3N8
Exact Mass446.2154
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv25
Best Source Score0.8783
Best Source Rank#445
Hinge Binder Aminopyrazole DAD
InChIKeyNOGIYBNEUNCVNN-UHFFFAOYSA-N
Filter PassYes