BBP-19843 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(c3ncc(C(F)(F)F)cn3)C2)n1
0.449
Platform Score
2D Structure
BBP-19843
C20H22F3N7 | Exact mass: 417.1889
Key Metrics
-7.3
Vina (kcal/mol)
#1036
Docking Rank
1
Hinge Binder
83
TPSA
417
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.30
kcal/mol (molecular docking)
Docking Rank#1036 of 1,249
Consensus Score0.2576
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.44 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.36
Fsp30.400
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.656
SA Score3.35 (1=easy, 10=hard)
CNS MPO1.88 / 4.0
FormulaC20H22F3N7
Exact Mass417.1889
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6369
Best Source Rank#767
Hinge Binder Aminopyrazole DAD
InChIKeyNUWLISHASTYSPZ-UHFFFAOYSA-N
Filter PassYes