BBP-06843 Yellow

Cc1cc(Nc2nc(F)nc(N(C)c3c(F)cc(C4CC4)cc3F)n2)n[nH]1
0.450
Platform Score
2D Structure
BBP-06843
C17H16F3N7 | Exact mass: 375.1419
Key Metrics
-7.1
Vina (kcal/mol)
#1716
Docking Rank
1
Hinge Binder
83
TPSA
375
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.08
kcal/mol (molecular docking)
Docking Rank#1716 of 1,249
Consensus Score0.2224
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight375.36 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.71
Fsp30.294
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.708
SA Score3.10 (1=easy, 10=hard)
CNS MPO2.50 / 4.0
FormulaC17H16F3N7
Exact Mass375.1419
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)CC3)C2)C1
Source Versionsv20,v33
Best Source Score0.7918
Best Source Rank#835
Hinge Binder Aminopyrazole DAD
InChIKeyQFJXUSYFMNPOPO-UHFFFAOYSA-N
Filter PassYes