BBP-21428 Yellow

Cc1cc(C)c2c(n1)CCN(c1nc(N(C)c3cc(C)[nH]n3)ncc1F)C2
0.533
Platform Score
2D Structure
BBP-21428
C19H22FN7 | Exact mass: 367.1921
Key Metrics
-7.0
Vina (kcal/mol)
#1957
Docking Rank
1
Hinge Binder
74
TPSA
367
MW
1
HBD
3.0
SlogP
Display Controls
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PLK4 Docking Result
-7.00
kcal/mol (molecular docking)
Docking Rank#1957 of 1,249
Consensus Score0.2092
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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
TPSA73.8 A^2
HBD1
HBA6
SlogP2.99
Fsp30.368
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.767
SA Score3.23 (1=easy, 10=hard)
CNS MPO3.36 / 4.0
FormulaC19H22FN7
Exact Mass367.1921
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv16
Best Source Score0.6679
Best Source Rank#620
Hinge Binder Aminopyrazole DAD
InChIKeyZDAFPEAZLMCGKV-UHFFFAOYSA-N
Filter PassYes