BBP-22443 Yellow

Cc1cc(Nc2cc(C3CCN(C)CC3)cc(N(C)S(C)(=O)=O)c2F)n[nH]1
0.442
Platform Score
2D Structure
BBP-22443
C18H26FN5O2S | Exact mass: 395.1791
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
81
TPSA
396
MW
2
HBD
2.8
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- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight395.50 Da
TPSA81.3 A^2
HBD2
HBA5
SlogP2.81
Fsp30.500
Rotatable Bonds5
Rings3 (2 aromatic)
QED0.814
SA Score2.95 (1=easy, 10=hard)
CNS MPO2.73 / 4.0
FormulaC18H26FN5O2S
Exact Mass395.1791
Classification
Scaffold (Murcko)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv17
Best Source Score0.6770
Best Source Rank#866
Hinge Binder Aminopyrazole DAD
InChIKeyVTNBTBNFGYAAHQ-UHFFFAOYSA-N
Filter PassYes