BBP-06033 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(N4CC5CC4CN5C)cc3F)ncc2F)n[nH]1
0.534
Platform Score
2D Structure
BBP-06033
C21H23F3N8 | Exact mass: 444.1998
Key Metrics
-6.8
Vina (kcal/mol)
#2417
Docking Rank
1
Hinge Binder
76
TPSA
444
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-6.83
kcal/mol (molecular docking)
Docking Rank#2417 of 1,249
Consensus Score0.1821
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight444.47 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.33
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.625
SA Score4.66 (1=easy, 10=hard)
CNS MPO2.28 / 4.0
FormulaC21H23F3N8
Exact Mass444.1998
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC5CCC4C5)CC3)C2)C1
Source Versionsv20,v25
Best Source Score0.8659
Best Source Rank#13
Hinge Binder Aminopyrazole DAD
InChIKeyKUECPRFWBNGCLP-UHFFFAOYSA-N
Filter PassYes