BBP-20900 Yellow

Cc1cc(Nc2nc(C3CCN(c4ncc(F)c(N(C)C)c4F)CC3)cc(F)c2C)n[nH]1
0.509
Platform Score
2D Structure
BBP-20900
C22H26F3N7 | Exact mass: 445.2202
Key Metrics
-7.2
Vina (kcal/mol)
#1434
Docking Rank
1
Hinge Binder
73
TPSA
445
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.17
kcal/mol (molecular docking)
Docking Rank#1434 of 1,249
Consensus Score0.2375
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight445.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.43
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.606
SA Score3.24 (1=easy, 10=hard)
CNS MPO1.76 / 4.0
FormulaC22H26F3N7
Exact Mass445.2202
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16,v17,v18
Best Source Score0.7635
Best Source Rank#16
Hinge Binder Aminopyrazole DAD
InChIKeyZHZZBECHEOGYRI-UHFFFAOYSA-N
Filter PassYes