BBP-20395 Yellow

Cc1cc(Nc2ncc(Cl)c(N3CCC(C(=O)c4c(F)cccc4F)CC3)n2)n[nH]1
0.409
Platform Score
2D Structure
BBP-20395
C20H19ClF2N6O | Exact mass: 432.1277
Key Metrics
-6.8
Vina (kcal/mol)
#2503
Docking Rank
1
Hinge Binder
87
TPSA
433
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.80
kcal/mol (molecular docking)
Docking Rank#2503 of 1,249
Consensus Score0.1767
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight432.86 Da
TPSA86.8 A^2
HBD2
HBA6
SlogP4.28
Fsp30.300
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.585
SA Score2.74 (1=easy, 10=hard)
CNS MPO1.75 / 4.0
FormulaC20H19ClF2N6O
Exact Mass432.1277
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6728
Best Source Rank#476
Hinge Binder Aminopyrazole DAD
InChIKeyXWMVQFKUCNLWBO-UHFFFAOYSA-N
Filter PassYes