BBP-19307 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4ncc(F)cc4F)CC3)n(C(C)C)n2)n[nH]1
0.502
Platform Score
2D Structure
BBP-19307
C21H27F2N7 | Exact mass: 415.2296
Key Metrics
-6.5
Vina (kcal/mol)
#2973
Docking Rank
1
Hinge Binder
75
TPSA
415
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.49
kcal/mol (molecular docking)
Docking Rank#2973 of 1,249
Consensus Score0.1263
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 Weight415.49 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.29
Fsp30.476
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.628
SA Score3.08 (1=easy, 10=hard)
CNS MPO2.02 / 4.0
FormulaC21H27F2N7
Exact Mass415.2296
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6953
Best Source Rank#175
Hinge Binder Aminopyrazole DAD
InChIKeyXCYIMJLXHBNIMF-UHFFFAOYSA-N
Filter PassYes