BBP-18279 Yellow

Cc1cc(Nc2ncc(F)c(N3CCCC(Nc4ccc(F)c(F)c4)C3)n2)n[nH]1
0.445
Platform Score
2D Structure
BBP-18279
C19H20F3N7 | Exact mass: 403.1732
Key Metrics
-7.3
Vina (kcal/mol)
#1167
Docking Rank
1
Hinge Binder
82
TPSA
403
MW
3
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.25
kcal/mol (molecular docking)
Docking Rank#1167 of 1,249
Consensus Score0.2502
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight403.41 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP3.75
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.602
SA Score3.10 (1=easy, 10=hard)
CNS MPO1.96 / 4.0
FormulaC19H20F3N7
Exact Mass403.1732
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv13,v14
Best Source Score0.6538
Best Source Rank#53
Hinge Binder Aminopyrazole DAD
InChIKeyJWSXVTWVYGKYSC-UHFFFAOYSA-N
Filter PassYes