BBP-15777 Yellow

COc1cccc(N(C)c2nc(C)c(C3CC3)c(Nc3cc(C)[nH]n3)n2)c1
0.495
Platform Score
2D Structure
BBP-15777
C20H24N6O | Exact mass: 364.2012
Key Metrics
-7.3
Vina (kcal/mol)
#978
Docking Rank
1
Hinge Binder
79
TPSA
364
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.31
kcal/mol (molecular docking)
Docking Rank#978 of 1,249
Consensus Score0.2603
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 Weight364.45 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.21
Fsp30.350
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.682
SA Score2.79 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC20H24N6O
Exact Mass364.2012
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1
Source Versionsv9
Best Source Score0.5233
Best Source Rank#490
Hinge Binder Aminopyrazole DAD
InChIKeyUYEGZXPVJJZHDO-UHFFFAOYSA-N
Filter PassYes