BBP-20293 LEAD Green

Cc1cc(Nc2cc(C3CC(=O)N(c4cc(C5CC5)nn4C)C3)ccc2F)n[nH]1
0.585
Platform Score
2D Structure
BBP-20293
C21H23FN6O | Exact mass: 394.1917
Key Metrics
-7.8
Vina (kcal/mol)
#153
Docking Rank
1
Hinge Binder
79
TPSA
394
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.85
kcal/mol (molecular docking)
Docking Rank#153 of 1,249
Consensus Score0.3473
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (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 Weight394.45 Da
TPSA78.8 A^2
HBD2
HBA5
SlogP3.73
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.691
SA Score3.45 (1=easy, 10=hard)
CNS MPO2.40 / 4.0
FormulaC21H23FN6O
Exact Mass394.1917
Classification
Scaffold (Murcko)CC1CC(C2CCCC(CC3CCCC3)C2)CC1C1CCC(C2CC2)C1
Source Versionsv15
Best Source Score0.6855
Best Source Rank#360
Hinge Binder Aminopyrazole DAD
InChIKeyMUBRRUGHLRPLSC-UHFFFAOYSA-N
Filter PassYes