BBP-20416 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(c4cnc(C(F)(F)F)s4)CC3)n2)n[nH]1
0.428
Platform Score
2D Structure
BBP-20416
C17H17F4N7S | Exact mass: 427.1202
Key Metrics
-6.7
Vina (kcal/mol)
#2694
Docking Rank
1
Hinge Binder
83
TPSA
427
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.70
kcal/mol (molecular docking)
Docking Rank#2694 of 1,249
Consensus Score0.1605
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight427.43 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP4.25
Fsp30.412
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.606
SA Score3.11 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC17H17F4N7S
Exact Mass427.1202
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv15
Best Source Score0.6703
Best Source Rank#499
Hinge Binder Aminopyrazole DAD
InChIKeyUDXMVNULDXPWOA-UHFFFAOYSA-N
Filter PassYes