BBP-22204 Red

Cc1cc(F)cc(N(C)c2nc(Nc3cc(C)[nH]n3)cc(C3CCCN(C)C3)n2)c1
0.349
Platform Score
2D Structure
BBP-22204
C22H28FN7 | Exact mass: 409.239
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
410
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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
SlogP4.28
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.655
SA Score3.44 (1=easy, 10=hard)
CNS MPO2.10 / 4.0
FormulaC22H28FN7
Exact Mass409.239
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7051
Best Source Rank#568
Hinge Binder Aminopyrazole DAD
InChIKeyAMSBUHFKPCYABS-UHFFFAOYSA-N
Filter PassYes