BBP-19209 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(Cc4cc(F)ccc4F)CC3)n2)n[nH]1
0.535
Platform Score
2D Structure
BBP-19209
C20H21F3N6 | Exact mass: 402.178
Key Metrics
-7.4
Vina (kcal/mol)
#804
Docking Rank
1
Hinge Binder
70
TPSA
402
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.38
kcal/mol (molecular docking)
Docking Rank#804 of 1,249
Consensus Score0.2716
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 Weight402.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.13
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.672
SA Score2.69 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC20H21F3N6
Exact Mass402.178
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14,v15,v17
Best Source Score0.7098
Best Source Rank#74
Hinge Binder Aminopyrazole DAD
InChIKeyPOXCCAUDZLWJJX-UHFFFAOYSA-N
Filter PassYes