BBP-20808 Red

Cc1cc(Nc2nc(Cc3ccccc3F)nc(N3CCN(C)CC3)c2C)n[nH]1
0.423
Platform Score
2D Structure
BBP-20808
C21H26FN7 | Exact mass: 395.2234
Key Metrics
-7.2
Vina (kcal/mol)
#1497
Docking Rank
1
Hinge Binder
73
TPSA
395
MW
2
HBD
3.0
SlogP
Display Controls
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PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1497 of 1,249
Consensus Score0.2345
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
TPSA73.0 A^2
HBD2
HBA6
SlogP3.04
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.692
SA Score2.64 (1=easy, 10=hard)
CNS MPO2.81 / 4.0
FormulaC21H26FN7
Exact Mass395.2234
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.5907
Best Source Rank#917
Hinge Binder Aminopyrazole DAD
InChIKeyBYCOJVOPZDJYFR-UHFFFAOYSA-N
Filter PassYes