BBP-20821 Yellow

COc1cc(-c2nc(Nc3n[nH]c(C4CC4)c3C)cc(N3CCN(C)CC3)n2)ccc1Cl
0.488
Platform Score
2D Structure
BBP-20821
C23H28ClN7O | Exact mass: 453.2044
Key Metrics
-6.9
Vina (kcal/mol)
#2324
Docking Rank
1
Hinge Binder
82
TPSA
454
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.88
kcal/mol (molecular docking)
Docking Rank#2324 of 1,249
Consensus Score0.1886
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 Weight453.98 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP4.21
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.578
SA Score2.74 (1=easy, 10=hard)
CNS MPO1.70 / 4.0
FormulaC23H28ClN7O
Exact Mass453.2044
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCC(C4CC4)C3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.5865
Best Source Rank#931
Hinge Binder Aminopyrazole DAD
InChIKeySHJAPMWSZXURCH-UHFFFAOYSA-N
Filter PassYes