BBP-07541 Red

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4(F)COC4)cc3F)ncc2C2CC2)n[nH]1
0.372
Platform Score
2D Structure
BBP-07541
C21H21F3N6O | Exact mass: 430.1729
Key Metrics
-6.7
Vina (kcal/mol)
#2749
Docking Rank
1
Hinge Binder
79
TPSA
430
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.67
kcal/mol (molecular docking)
Docking Rank#2749 of 1,249
Consensus Score0.1553
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight430.43 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.37
Fsp30.381
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.605
SA Score3.45 (1=easy, 10=hard)
CNS MPO1.82 / 4.0
FormulaC21H21F3N6O
Exact Mass430.1729
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CCC4)CC3)CCC2C2CC2)C1
Source Versionsv21
Best Source Score0.8413
Best Source Rank#716
Hinge Binder Aminopyrazole DAD
InChIKeyQTAUMUMICGTQMM-UHFFFAOYSA-N
Filter PassYes