BBP-21783 Yellow

Cc1cc(Nc2cc(N3CCN(c4nccnc4C4CC4)CC3)ccn2)n[nH]1
0.504
Platform Score
2D Structure
BBP-21783
C20H24N8 | Exact mass: 376.2124
Key Metrics
-6.3
Vina (kcal/mol)
#3096
Docking Rank
1
Hinge Binder
86
TPSA
376
MW
2
HBD
2.9
SlogP
Display Controls
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PLK4 Docking Result
-6.31
kcal/mol (molecular docking)
Docking Rank#3096 of 1,249
Consensus Score0.0956
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight376.47 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP2.85
Fsp30.400
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.708
SA Score2.71 (1=easy, 10=hard)
CNS MPO2.81 / 4.0
FormulaC20H24N8
Exact Mass376.2124
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCCC4C4CC4)CC3)C2)C1
Source Versionsv16
Best Source Score0.6001
Best Source Rank#998
Hinge Binder Aminopyrazole DAD
InChIKeyVOGJGWSGHCCRFH-UHFFFAOYSA-N
Filter PassYes