BBP-20627 Yellow

Cc1cc(Nc2ccc(C(=O)N3CCC(c4ncccn4)CC3)c(F)c2F)n[nH]1
0.445
Platform Score
2D Structure
BBP-20627
C20H20F2N6O | Exact mass: 398.1667
Key Metrics
-7.0
Vina (kcal/mol)
#2076
Docking Rank
1
Hinge Binder
87
TPSA
398
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
Docking Rank#2076 of 1,249
Consensus Score0.2015
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
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight398.42 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.55
Fsp30.300
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.702
SA Score2.70 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC20H20F2N6O
Exact Mass398.1667
Classification
Scaffold (Murcko)CC(C1CCC(CC2CCCC2)CC1)C1CCC(C2CCCCC2)CC1
Source Versionsv15
Best Source Score0.6322
Best Source Rank#733
Hinge Binder Aminopyrazole DAD
InChIKeyXSYCVROFIXFIQG-UHFFFAOYSA-N
Filter PassYes