BBP-18369 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ccnc(N3CCCC3)n2)c1
0.512
Platform Score
2D Structure
BBP-18369
C21H24N6 | Exact mass: 360.2062
Key Metrics
-6.9
Vina (kcal/mol)
#2376
Docking Rank
1
Hinge Binder
70
TPSA
360
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.85
kcal/mol (molecular docking)
Docking Rank#2376 of 1,249
Consensus Score0.1848
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight360.47 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.40
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.706
SA Score2.56 (1=easy, 10=hard)
CNS MPO2.43 / 4.0
FormulaC21H24N6
Exact Mass360.2062
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv13
Best Source Score0.6072
Best Source Rank#163
Hinge Binder Aminopyrazole DAD
InChIKeyHXEWCMAAUJLTKO-UHFFFAOYSA-N
Filter PassYes