BBP-25138 LEAD Green

Cc1cc(Nc2nc(N(C)c3c(F)cc(C(=O)N4CC4)cc3F)c(F)cc2C2CC2)n[nH]1
0.484
Platform Score
2D Structure
BBP-25138
C22H21F3N6O | Exact mass: 442.1729
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
77
TPSA
442
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight442.45 Da
TPSA76.9 A^2
HBD2
HBA5
SlogP4.38
Fsp30.318
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.554
SA Score3.09 (1=easy, 10=hard)
CNS MPO1.76 / 4.0
FormulaC22H21F3N6O
Exact Mass442.1729
Classification
Scaffold (Murcko)CC(C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1)C1CC1
Source Versionsv32
Best Source Score0.7787
Best Source Rank#120
Hinge Binder Aminopyrazole DAD
InChIKeyQUQGMMMGCVHPDH-UHFFFAOYSA-N
Filter PassYes