BBP-19741 Red

Cc1cc(Nc2ncc(F)c(N3CCc4c(C(F)F)nn(C)c4C3)n2)n[nH]1
0.352
Platform Score
2D Structure
BBP-19741
C16H17F3N8 | Exact mass: 378.1528
Key Metrics
-7.4
Vina (kcal/mol)
#678
Docking Rank
1
Hinge Binder
88
TPSA
378
MW
2
HBD
2.6
SlogP
Display Controls
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PLK4 Docking Result
-7.44
kcal/mol (molecular docking)
Docking Rank#678 of 1,249
Consensus Score0.2806
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight378.36 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP2.62
Fsp30.375
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.726
SA Score3.22 (1=easy, 10=hard)
CNS MPO2.77 / 4.0
FormulaC16H17F3N8
Exact Mass378.1528
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCC4C3)C2)C1
Source Versionsv14
Best Source Score0.6468
Best Source Rank#653
Hinge Binder Aminopyrazole DAD
InChIKeyIFDQOZYKDPGOOC-UHFFFAOYSA-N
Filter PassYes