BBP-25581 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(F)cc3F)nc(N3CCN(C)CC3)c2C2CC2)n[nH]1
0.517
Platform Score
2D Structure
BBP-25581
C23H27F3N8 | Exact mass: 472.2311
Key Metrics
-6.8
Vina (kcal/mol)
#2390
Docking Rank
1
Hinge Binder
76
TPSA
473
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
Docking Rank#2390 of 1,249
Consensus Score0.1837
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 Weight472.52 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.07
Fsp30.435
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.560
SA Score3.14 (1=easy, 10=hard)
CNS MPO1.71 / 4.0
FormulaC23H27F3N8
Exact Mass472.2311
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCCCC3)C2)CC1
Source Versionsv32,v34,v35
Best Source Score0.7325
Best Source Rank#598
Hinge Binder Aminopyrazole DAD
InChIKeyBGQLWPKDSATDLP-UHFFFAOYSA-N
Filter PassYes