BBP-20695 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cccnc3CO)CC2)n1
0.434
Platform Score
2D Structure
BBP-20695
C22H28N6O | Exact mass: 392.2325
Key Metrics
-6.5
Vina (kcal/mol)
#2990
Docking Rank
1
Hinge Binder
90
TPSA
393
MW
3
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-6.47
kcal/mol (molecular docking)
Docking Rank#2990 of 1,249
Consensus Score0.1226
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
SlogP3.43
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.595
SA Score2.84 (1=easy, 10=hard)
CNS MPO2.09 / 4.0
FormulaC22H28N6O
Exact Mass392.2325
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6144
Best Source Rank#804
Hinge Binder Aminopyrazole DAD
InChIKeyRAOIJKTWIWEVFD-UHFFFAOYSA-N
Filter PassYes