BBP-28029 LEAD Green

Cc1cc(F)c(N(C)c2nc(Nc3cc(C)[nH]n3)c(C3CC3)c(N3CCN(C)CC3)n2)c(F)c1
0.541
Platform Score
2D Structure
BBP-28029
C24H30F2N8 | Exact mass: 468.2561
Key Metrics
-7.7
Vina (kcal/mol)
#267
Docking Rank
1
Hinge Binder
76
TPSA
469
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.71
kcal/mol (molecular docking)
Docking Rank#267 of 1,249
Consensus Score0.3255
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 Weight468.56 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.24
Fsp30.458
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.561
SA Score3.14 (1=easy, 10=hard)
CNS MPO1.65 / 4.0
FormulaC24H30F2N8
Exact Mass468.2561
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCCCC3)C2)CC1
Source Versionsv35
Best Source Score0.7518
Best Source Rank#522
Hinge Binder Aminopyrazole DAD
InChIKeyUYTVVLFIHVLNCZ-UHFFFAOYSA-N
Filter PassYes