BBP-18664 Red

CN1CCN(c2ccc3c(Nc4cc(C(C)(C)C)[nH]n4)nc(-c4cccnc4)nc3c2)CC1
0.321
Platform Score
2D Structure
BBP-18664
C25H30N8 | Exact mass: 442.2593
Key Metrics
-7.0
Vina (kcal/mol)
#1966
Docking Rank
1
Hinge Binder
86
TPSA
443
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.00
kcal/mol (molecular docking)
Docking Rank#1966 of 1,249
Consensus Score0.2084
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 Weight442.57 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.21
Fsp30.360
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.490
SA Score2.71 (1=easy, 10=hard)
CNS MPO1.73 / 4.0
FormulaC25H30N8
Exact Mass442.2593
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv13
Best Source Score0.5487
Best Source Rank#507
Hinge Binder Aminopyrazole DAD
InChIKeyUOVRODJLJQOOLH-UHFFFAOYSA-N
Filter PassYes