BBP-22116 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(Cc4c(F)cc(F)cc4F)CC3)n2)n[nH]1
0.501
Platform Score
2D Structure
BBP-22116
C20H20F4N6 | Exact mass: 420.1686
Key Metrics
-7.0
Vina (kcal/mol)
#1985
Docking Rank
1
Hinge Binder
70
TPSA
420
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.99
kcal/mol (molecular docking)
Docking Rank#1985 of 1,249
Consensus Score0.2072
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 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight420.41 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.27
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.604
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.06 / 4.0
FormulaC20H20F4N6
Exact Mass420.1686
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv17
Best Source Score0.7155
Best Source Rank#459
Hinge Binder Aminopyrazole DAD
InChIKeyGRVQXVDTTMNANT-UHFFFAOYSA-N
Filter PassYes