BBP-19995 Yellow

Cc1nc(C)c(N2CCOCC2)cc1-c1ccnc(Nc2cc(C3CC3)[nH]n2)c1
0.515
Platform Score
2D Structure
BBP-19995
C22H26N6O | Exact mass: 390.2168
Key Metrics
-6.7
Vina (kcal/mol)
#2658
Docking Rank
1
Hinge Binder
79
TPSA
390
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.73
kcal/mol (molecular docking)
Docking Rank#2658 of 1,249
Consensus Score0.1651
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 Weight390.49 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.94
Fsp30.409
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.687
SA Score2.82 (1=easy, 10=hard)
CNS MPO2.33 / 4.0
FormulaC22H26N6O
Exact Mass390.2168
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6226
Best Source Rank#941
Hinge Binder Aminopyrazole DAD
InChIKeyYHLIKAHHZIUGDU-UHFFFAOYSA-N
Filter PassYes