BBP-19959 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2c(C)nn(C)c2C)n1
0.449
Platform Score
2D Structure
BBP-19959
C19H26N8 | Exact mass: 366.228
Key Metrics
-6.6
Vina (kcal/mol)
#2895
Docking Rank
1
Hinge Binder
88
TPSA
366
MW
2
HBD
3.1
SlogP
Display Controls
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PLK4 Docking Result
-6.57
kcal/mol (molecular docking)
Docking Rank#2895 of 1,249
Consensus Score0.1386
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight366.47 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP3.12
Fsp30.474
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.697
SA Score2.92 (1=easy, 10=hard)
CNS MPO2.80 / 4.0
FormulaC19H26N8
Exact Mass366.228
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)C1
Source Versionsv14
Best Source Score0.6262
Best Source Rank#896
Hinge Binder Aminopyrazole DAD
InChIKeyGTXAIZCHZLRKGH-UHFFFAOYSA-N
Filter PassYes