BBP-19159 Yellow

Cc1cc(Nc2ncc(F)c(N3CCc4cc(C5CC5)nc(F)c4C3)n2)n[nH]1
0.483
Platform Score
2D Structure
BBP-19159
C19H19F2N7 | Exact mass: 383.167
Key Metrics
-7.2
Vina (kcal/mol)
#1244
Docking Rank
1
Hinge Binder
83
TPSA
383
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-7.23
kcal/mol (molecular docking)
Docking Rank#1244 of 1,249
Consensus Score0.2464
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight383.41 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.37
Fsp30.368
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.672
SA Score3.13 (1=easy, 10=hard)
CNS MPO2.62 / 4.0
FormulaC19H19F2N7
Exact Mass383.167
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CC(C5CC5)CCC4C3)C2)C1
Source Versionsv14,v15
Best Source Score0.7248
Best Source Rank#22
Hinge Binder Aminopyrazole DAD
InChIKeyBRNQCYPROMDDHY-UHFFFAOYSA-N
Filter PassYes