BBP-23404 Red

CNc1ccc(N(C)c2ncc(C3CC3)c(Nc3cc(C)[nH]n3)n2)c(F)c1
0.299
Platform Score
2D Structure
BBP-23404
C19H22FN7 | Exact mass: 367.1921
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
367
MW
3
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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 Weight367.43 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP4.08
Fsp30.316
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.609
SA Score2.96 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC19H22FN7
Exact Mass367.1921
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1
Source Versionsv21
Best Source Score-
Best Source Rank#44
Hinge Binder Aminopyrazole DAD
InChIKeyOLWBURWXSYZHQR-UHFFFAOYSA-N
Filter PassYes