BBP-20903 LEAD Green

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3c(F)c(F)cc(F)c3F)n2)n[nH]1
0.501
Platform Score
2D Structure
BBP-20903
C18H16F4N6 | Exact mass: 392.1373
Key Metrics
-7.8
Vina (kcal/mol)
#192
Docking Rank
1
Hinge Binder
70
TPSA
392
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.79
kcal/mol (molecular docking)
Docking Rank#192 of 1,249
Consensus Score0.3378
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 Weight392.36 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.45
Fsp30.278
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.496
SA Score3.16 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC18H16F4N6
Exact Mass392.1373
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv16,v17,v18
Best Source Score0.7610
Best Source Rank#19
Hinge Binder Aminopyrazole DAD
InChIKeyBLYVBRFGJPAOCS-UHFFFAOYSA-N
Filter PassYes