BBP-20582 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3ccnc(C)c3O)CC2)n1
0.441
Platform Score
2D Structure
BBP-20582
C22H28N6O | Exact mass: 392.2325
Key Metrics
-7.0
Vina (kcal/mol)
#1894
Docking Rank
1
Hinge Binder
90
TPSA
393
MW
3
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
Docking Rank#1894 of 1,249
Consensus Score0.2133
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 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight392.51 Da
TPSA90.0 A^2
HBD3
HBA6
SlogP3.95
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.609
SA Score2.84 (1=easy, 10=hard)
CNS MPO1.83 / 4.0
FormulaC22H28N6O
Exact Mass392.2325
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6434
Best Source Rank#679
Hinge Binder Aminopyrazole DAD
InChIKeyRMHHXNKKILZNBZ-UHFFFAOYSA-N
Filter PassYes