BBP-23565 Yellow

COc1ccc(N(C)c2ncc(C3CC3)c(Nc3cc(C4CC4)[nH]n3)n2)cc1
0.376
Platform Score
2D Structure
BBP-23565
C21H24N6O | Exact mass: 376.2012
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
79
TPSA
376
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight376.46 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.47
Fsp30.381
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.633
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC21H24N6O
Exact Mass376.2012
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv21
Best Source Score-
Best Source Rank#215
Hinge Binder Aminopyrazole DAD
InChIKeyUZTWLPFSASGANF-UHFFFAOYSA-N
Filter PassYes