BBP-20302 Yellow

CCCN(C)c1ncc(Cl)c(N2CCC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)C2)n1
0.430
Platform Score
2D Structure
BBP-20302
C22H29ClN8 | Exact mass: 440.2204
Key Metrics
-7.0
Vina (kcal/mol)
#1809
Docking Rank
1
Hinge Binder
86
TPSA
441
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.05
kcal/mol (molecular docking)
Docking Rank#1809 of 1,249
Consensus Score0.2172
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 Weight440.98 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.45
Fsp30.455
Rotatable Bonds7
Rings4 (3 aromatic)
QED0.561
SA Score3.53 (1=easy, 10=hard)
CNS MPO1.62 / 4.0
FormulaC22H29ClN8
Exact Mass440.2204
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6849
Best Source Rank#370
Hinge Binder Aminopyrazole DAD
InChIKeyBNUZWUQJWIPJPL-UHFFFAOYSA-N
Filter PassYes