BBP-19933 Yellow

Cc1ccc(C(=O)N2CCCC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)C2)nc1
0.445
Platform Score
2D Structure
BBP-19933
C22H26N6O | Exact mass: 390.2168
Key Metrics
-7.2
Vina (kcal/mol)
#1414
Docking Rank
1
Hinge Binder
87
TPSA
390
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.18
kcal/mol (molecular docking)
Docking Rank#1414 of 1,249
Consensus Score0.2384
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 Weight390.49 Da
TPSA86.8 A^2
HBD2
HBA5
SlogP3.89
Fsp30.364
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.706
SA Score3.16 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC22H26N6O
Exact Mass390.2168
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv14
Best Source Score0.6295
Best Source Rank#867
Hinge Binder Aminopyrazole DAD
InChIKeyZWBCGUGEBWDDIY-UHFFFAOYSA-N
Filter PassYes