BBP-21413 Yellow

Cc1cc(Nc2cc(F)cc(C3CC(C)N(c4nn(C5CCNC5)cc4F)C3)c2)n[nH]1
0.547
Platform Score
2D Structure
BBP-21413
C22H27F2N7 | Exact mass: 427.2296
Key Metrics
-7.3
Vina (kcal/mol)
#929
Docking Rank
1
Hinge Binder
74
TPSA
428
MW
3
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.33
kcal/mol (molecular docking)
Docking Rank#929 of 1,249
Consensus Score0.2628
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 Weight427.50 Da
TPSA73.8 A^2
HBD3
HBA6
SlogP3.85
Fsp30.455
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.577
SA Score4.19 (1=easy, 10=hard)
CNS MPO1.84 / 4.0
FormulaC22H27F2N7
Exact Mass427.2296
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCC(C5CCCC5)C4)C3)C2)C1
Source Versionsv16
Best Source Score0.6710
Best Source Rank#603
Hinge Binder Aminopyrazole DAD
InChIKeyOWWSLKVZUNIHLW-UHFFFAOYSA-N
Filter PassYes