BBP-25013 LEAD Green

Cc1cc(Nc2nc(N3CCCN(C)CC3)nc(-c3ccc(F)c(F)c3)c2C2CC2)n[nH]1
0.533
Platform Score
2D Structure
BBP-25013
C23H27F2N7 | Exact mass: 439.2296
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
440
MW
2
HBD
4.2
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 0.9 (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 Weight439.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.22
Fsp30.435
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.620
SA Score2.81 (1=easy, 10=hard)
CNS MPO1.91 / 4.0
FormulaC23H27F2N7
Exact Mass439.2296
Classification
Scaffold (Murcko)C1CCCC(C2CC(CC3CCCC3)C(C3CC3)C(C3CCCCC3)C2)CC1
Source Versionsv31
Best Source Score0.7022
Best Source Rank#962
Hinge Binder Aminopyrazole DAD
InChIKeyLOPMEUPRJIALBI-UHFFFAOYSA-N
Filter PassYes