BBP-21093 Yellow

CCn1cc(F)c(N2CCC(c3cc(C)cc(Nc4cc(C)[nH]n4)c3)C2)nc1=O
0.528
Platform Score
2D Structure
BBP-21093
C21H25FN6O | Exact mass: 396.2074
Key Metrics
-7.4
Vina (kcal/mol)
#873
Docking Rank
1
Hinge Binder
79
TPSA
396
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.35
kcal/mol (molecular docking)
Docking Rank#873 of 1,249
Consensus Score0.2665
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight396.47 Da
TPSA78.8 A^2
HBD2
HBA6
SlogP3.48
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.690
SA Score3.36 (1=easy, 10=hard)
CNS MPO2.51 / 4.0
FormulaC21H25FN6O
Exact Mass396.2074
Classification
Scaffold (Murcko)CC1CCCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)C1
Source Versionsv16
Best Source Score0.7175
Best Source Rank#238
Hinge Binder Aminopyrazole DAD
InChIKeyBUOGCLNRICYYHG-UHFFFAOYSA-N
Filter PassYes