BBP-18346 Yellow

COc1cc(F)cnc1C1CC1c1cc(Nc2cc(C)[nH]n2)nc(C)n1
0.433
Platform Score
2D Structure
BBP-18346
C18H19FN6O | Exact mass: 354.1604
Key Metrics
-7.0
Vina (kcal/mol)
#1998
Docking Rank
1
Hinge Binder
89
TPSA
354
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.98
kcal/mol (molecular docking)
Docking Rank#1998 of 1,249
Consensus Score0.2064
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.5 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight354.39 Da
TPSA88.6 A^2
HBD2
HBA6
SlogP3.37
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.730
SA Score3.75 (1=easy, 10=hard)
CNS MPO2.71 / 4.0
FormulaC18H19FN6O
Exact Mass354.1604
Classification
Scaffold (Murcko)C1CCC(C2CC2C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv13
Best Source Score0.6207
Best Source Rank#133
Hinge Binder Aminopyrazole DAD
InChIKeyUXWLYAAUIYCLMM-UHFFFAOYSA-N
Filter PassYes