BBP-22105 Green

Cc1cc(Nc2cc(C3CCCN(C)CC3)nc(-c3cc(F)ncc3F)n2)n[nH]1
0.597
Platform Score
2D Structure
BBP-22105
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
-10.8
Vina (kcal/mol)
#15
Docking Rank
1
Hinge Binder
83
TPSA
399
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-10.82
kcal/mol (molecular docking)
Docking Rank#15 of 1,249
Consensus Score0.8335
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight399.45 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.79
Fsp30.400
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.650
SA Score3.36 (1=easy, 10=hard)
CNS MPO2.29 / 4.0
FormulaC20H23F2N7
Exact Mass399.1983
Classification
Scaffold (Murcko)C1CCCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7165
Best Source Rank#444
Hinge Binder Aminopyrazole DAD
InChIKeyUQZPFXXITKGYRP-UHFFFAOYSA-N
Filter PassYes