BBP-20456 Red

Cc1cc(Nc2cc(C3CCCN(C)C3)nc(-c3ccc(F)c(C)c3)n2)n[nH]1
0.413
Platform Score
2D Structure
BBP-20456
C21H25FN6 | Exact mass: 380.2125
Key Metrics
-7.3
Vina (kcal/mol)
#1055
Docking Rank
1
Hinge Binder
70
TPSA
380
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.29
kcal/mol (molecular docking)
Docking Rank#1055 of 1,249
Consensus Score0.2566
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 Weight380.47 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.17
Fsp30.381
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.711
SA Score3.15 (1=easy, 10=hard)
CNS MPO2.40 / 4.0
FormulaC21H25FN6
Exact Mass380.2125
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6655
Best Source Rank#543
Hinge Binder Aminopyrazole DAD
InChIKeyYLMDDIDBPGCSON-UHFFFAOYSA-N
Filter PassYes