BBP-22146 Green

Cc1cc(Nc2cc(C3CCN(C)CC3)cc(-c3ccnc(N(C)C)n3)c2F)n[nH]1
0.492
Platform Score
2D Structure
BBP-22146
C22H28FN7 | Exact mass: 409.239
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
410
MW
2
HBD
3.9
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 Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight409.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.93
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.665
SA Score2.94 (1=easy, 10=hard)
CNS MPO2.27 / 4.0
FormulaC22H28FN7
Exact Mass409.239
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7121
Best Source Rank#496
Hinge Binder Aminopyrazole DAD
InChIKeyDKNSVVKPSXACHO-UHFFFAOYSA-N
Filter PassYes