BBP-19334 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2cnc(C)c(F)c2)n1
0.430
Platform Score
2D Structure
BBP-19334
C19H22FN7 | Exact mass: 367.1921
Key Metrics
-6.4
Vina (kcal/mol)
#3036
Docking Rank
1
Hinge Binder
83
TPSA
367
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.41
kcal/mol (molecular docking)
Docking Rank#3036 of 1,249
Consensus Score0.1126
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 Weight367.43 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.61
Fsp30.368
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.693
SA Score2.94 (1=easy, 10=hard)
CNS MPO2.61 / 4.0
FormulaC19H22FN7
Exact Mass367.1921
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv14,v17
Best Source Score0.6924
Best Source Rank#203
Hinge Binder Aminopyrazole DAD
InChIKeyJQHOBZJIXMMKIF-UHFFFAOYSA-N
Filter PassYes