BBP-18336 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2ccc(F)cc2)n1
0.494
Platform Score
2D Structure
BBP-18336
C19H21FN6 | Exact mass: 352.1812
Key Metrics
-6.5
Vina (kcal/mol)
#2975
Docking Rank
1
Hinge Binder
70
TPSA
352
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.49
kcal/mol (molecular docking)
Docking Rank#2975 of 1,249
Consensus Score0.1257
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight352.42 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.90
Fsp30.316
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.704
SA Score2.59 (1=easy, 10=hard)
CNS MPO2.68 / 4.0
FormulaC19H21FN6
Exact Mass352.1812
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv13,v14
Best Source Score0.6255
Best Source Rank#117
Hinge Binder Aminopyrazole DAD
InChIKeyOBDOLCHIPQAFBL-UHFFFAOYSA-N
Filter PassYes