BBP-25329 Yellow

Cc1cc(Nc2nc(N(C)c3ncnc(N(C)C)c3F)c(F)cc2C2CC2)n[nH]1
0.411
Platform Score
2D Structure
BBP-25329
C19H22F2N8 | Exact mass: 400.1935
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
400
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight400.44 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.64
Fsp30.368
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.653
SA Score3.35 (1=easy, 10=hard)
CNS MPO2.32 / 4.0
FormulaC19H22F2N8
Exact Mass400.1935
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1
Source Versionsv32
Best Source Score0.7546
Best Source Rank#332
Hinge Binder Aminopyrazole DAD
InChIKeyLEOOOBGRITYODF-UHFFFAOYSA-N
Filter PassYes