BBP-21594 Red

Cc1cc(Nc2cc(Nc3ccc(C)c(F)c3)nc(N3CCN(C)CC3)c2)n[nH]1
0.398
Platform Score
2D Structure
BBP-21594
C21H26FN7 | Exact mass: 395.2234
Key Metrics
-7.0
Vina (kcal/mol)
#1824
Docking Rank
1
Hinge Binder
72
TPSA
395
MW
3
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.05
kcal/mol (molecular docking)
Docking Rank#1824 of 1,249
Consensus Score0.2165
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 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight395.49 Da
TPSA72.1 A^2
HBD3
HBA6
SlogP3.80
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.610
SA Score2.60 (1=easy, 10=hard)
CNS MPO2.11 / 4.0
FormulaC21H26FN7
Exact Mass395.2234
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6386
Best Source Rank#801
Hinge Binder Aminopyrazole DAD
InChIKeyUGVFPYCJBMGOIT-UHFFFAOYSA-N
Filter PassYes