BBP-16525 Yellow

CCN(CC)c1cc(Nc2cc(C)[nH]n2)nc(=Nc2ccc(C)c(C)c2)[nH]1
0.396
Platform Score
2D Structure
BBP-16525
C20H27N7 | Exact mass: 365.2328
Key Metrics
-6.5
Vina (kcal/mol)
#2958
Docking Rank
1
Hinge Binder
85
TPSA
365
MW
3
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.51
kcal/mol (molecular docking)
Docking Rank#2958 of 1,249
Consensus Score0.1296
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight365.49 Da
TPSA85.0 A^2
HBD3
HBA5
SlogP3.88
Fsp30.350
Rotatable Bonds6
Rings3 (3 aromatic)
QED0.619
SA Score3.27 (1=easy, 10=hard)
CNS MPO2.12 / 4.0
FormulaC20H27N7
Exact Mass365.2328
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCCC3)C2)CC1
Source Versionsv10
Best Source Score0.4884
Best Source Rank#251
Hinge Binder Aminopyrazole DAD
InChIKeyBOBXBVFIYOATKH-UHFFFAOYSA-N
Filter PassYes