BBP-19475 Yellow

Cc1cc(Nc2ncc(F)c(N3CCc4cc(C(C)(C)O)cc(F)c4C3)n2)n[nH]1
0.431
Platform Score
2D Structure
BBP-19475
C20H22F2N6O | Exact mass: 400.1823
Key Metrics
-7.1
Vina (kcal/mol)
#1764
Docking Rank
1
Hinge Binder
90
TPSA
400
MW
3
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-7.07
kcal/mol (molecular docking)
Docking Rank#1764 of 1,249
Consensus Score0.2198
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight400.43 Da
TPSA90.0 A^2
HBD3
HBA6
SlogP3.32
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.623
SA Score3.00 (1=easy, 10=hard)
CNS MPO2.09 / 4.0
FormulaC20H22F2N6O
Exact Mass400.1823
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv14
Best Source Score0.6764
Best Source Rank#355
Hinge Binder Aminopyrazole DAD
InChIKeyWTTRVQQWZIFPPD-UHFFFAOYSA-N
Filter PassYes