BBP-22371 Red

Cc1cc(N(C)c2nccc(N(C)c3ccc(C4CCN(C)CC4)cc3F)n2)n[nH]1
0.388
Platform Score
2D Structure
BBP-22371
C22H28FN7 | Exact mass: 409.239
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
64
TPSA
410
MW
1
HBD
4.0
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 InhibitorNon-inhibitor
HepatotoxicityNegative
Flags: ["hERG_risk"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight409.51 Da
TPSA64.2 A^2
HBD1
HBA6
SlogP3.99
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.687
SA Score3.09 (1=easy, 10=hard)
CNS MPO2.68 / 4.0
FormulaC22H28FN7
Exact Mass409.239
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv17
Best Source Score0.6855
Best Source Rank#775
Hinge Binder Aminopyrazole DAD
InChIKeyVGRAKMBLDXNGPM-UHFFFAOYSA-N
Filter PassYes