BBP-20677 Red

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
0.378
Platform Score
2D Structure
BBP-20677
C22H26N6O2 | Exact mass: 406.2117
Key Metrics
-7.4
Vina (kcal/mol)
#660
Docking Rank
1
Hinge Binder
88
TPSA
406
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.45
kcal/mol (molecular docking)
Docking Rank#660 of 1,249
Consensus Score0.2821
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight406.49 Da
TPSA88.2 A^2
HBD2
HBA7
SlogP3.67
Fsp30.409
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.668
SA Score2.66 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC22H26N6O2
Exact Mass406.2117
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(CC4CCC5CCCC5C4)CC3)C2)C1
Source Versionsv15
Best Source Score0.6186
Best Source Rank#786
Hinge Binder Aminopyrazole DAD
InChIKeyZCEIQYVNIGRARR-UHFFFAOYSA-N
Filter PassYes