BBP-20347 Red

Cc1cc(Nc2cc(C3CCN(Cc4c(C)cccc4F)C3)nc(N(C)C)n2)n[nH]1
0.404
Platform Score
2D Structure
BBP-20347
C22H28FN7 | Exact mass: 409.239
Key Metrics
-6.9
Vina (kcal/mol)
#2136
Docking Rank
1
Hinge Binder
73
TPSA
410
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2136 of 1,249
Consensus Score0.1987
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 Weight409.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.75
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.646
SA Score3.28 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC22H28FN7
Exact Mass409.239
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6778
Best Source Rank#425
Hinge Binder Aminopyrazole DAD
InChIKeyKJJLLTDEZCBAFT-UHFFFAOYSA-N
Filter PassYes