BBP-21498 Yellow

CCN(c1nc(Nc2cc(C)[nH]n2)cc(C2CCCNC2)n1)c1cc(F)ccc1F
0.434
Platform Score
2D Structure
BBP-21498
C21H25F2N7 | Exact mass: 413.214
Key Metrics
-7.3
Vina (kcal/mol)
#995
Docking Rank
1
Hinge Binder
82
TPSA
413
MW
3
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.31
kcal/mol (molecular docking)
Docking Rank#995 of 1,249
Consensus Score0.2598
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight413.48 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP4.16
Fsp30.381
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.563
SA Score3.49 (1=easy, 10=hard)
CNS MPO1.69 / 4.0
FormulaC21H25F2N7
Exact Mass413.214
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6557
Best Source Rank#698
Hinge Binder Aminopyrazole DAD
InChIKeyFAKNRORERXAZSG-UHFFFAOYSA-N
Filter PassYes