BBP-20895 Red

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(N(C)c3ccc(F)cc3F)n2)n[nH]1
0.425
Platform Score
2D Structure
BBP-20895
C21H25F2N7 | Exact mass: 413.214
Key Metrics
-7.4
Vina (kcal/mol)
#661
Docking Rank
1
Hinge Binder
73
TPSA
413
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.45
kcal/mol (molecular docking)
Docking Rank#661 of 1,249
Consensus Score0.2821
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight413.48 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.11
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.656
SA Score2.92 (1=easy, 10=hard)
CNS MPO2.15 / 4.0
FormulaC21H25F2N7
Exact Mass413.214
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16,v17,v18
Best Source Score0.7667
Best Source Rank#11
Hinge Binder Aminopyrazole DAD
InChIKeyCLCRNKJGVWCQPO-UHFFFAOYSA-N
Filter PassYes