BBP-21033 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(c4ccc(F)cc4F)CC3C)n2)n[nH]1
0.512
Platform Score
2D Structure
BBP-21033
C20H21F3N6 | Exact mass: 402.178
Key Metrics
-7.1
Vina (kcal/mol)
#1796
Docking Rank
1
Hinge Binder
70
TPSA
402
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.05
kcal/mol (molecular docking)
Docking Rank#1796 of 1,249
Consensus Score0.2178
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
SlogP4.44
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.675
SA Score3.52 (1=easy, 10=hard)
CNS MPO2.10 / 4.0
FormulaC20H21F3N6
Exact Mass402.178
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16,v17
Best Source Score0.7284
Best Source Rank#167
Hinge Binder Aminopyrazole DAD
InChIKeyKHBBOGCKLJHFFQ-UHFFFAOYSA-N
Filter PassYes