BBP-25805 LEAD Green

Cc1cc(Nc2nc(N3CCOCC3)nc(-c3c(F)cccc3F)c2C2CC2)n[nH]1
0.488
Platform Score
2D Structure
BBP-25805
C21H22F2N6O | Exact mass: 412.1823
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
79
TPSA
412
MW
2
HBD
3.9
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 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight412.44 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.91
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.662
SA Score2.84 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC21H22F2N6O
Exact Mass412.1823
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)C(C3CC3)C(C3CCCCC3)C2)CC1
Source Versionsv32
Best Source Score0.7049
Best Source Rank#855
Hinge Binder Aminopyrazole DAD
InChIKeyYZRVKSUBVZGRSR-UHFFFAOYSA-N
Filter PassYes