BBP-21006 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4nc(C)c(F)cc4F)CC3)n(C)n2)n[nH]1
0.524
Platform Score
2D Structure
BBP-21006
C20H25F2N7 | Exact mass: 401.214
Key Metrics
-6.8
Vina (kcal/mol)
#2555
Docking Rank
1
Hinge Binder
75
TPSA
401
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.78
kcal/mol (molecular docking)
Docking Rank#2555 of 1,249
Consensus Score0.1731
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight401.47 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.56
Fsp30.450
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.684
SA Score3.10 (1=easy, 10=hard)
CNS MPO2.49 / 4.0
FormulaC20H25F2N7
Exact Mass401.214
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16,v17
Best Source Score0.7318
Best Source Rank#136
Hinge Binder Aminopyrazole DAD
InChIKeyAEULUALGQQJRKR-UHFFFAOYSA-N
Filter PassYes