BBP-21890 Red

Cc1cc(Nc2cc(C3CCN(C)CC3F)nc(N(C)c3ncc(F)cc3F)c2)n[nH]1
0.390
Platform Score
2D Structure
BBP-21890
C21H24F3N7 | Exact mass: 431.2045
Key Metrics
-7.1
Vina (kcal/mol)
#1694
Docking Rank
1
Hinge Binder
73
TPSA
431
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.09
kcal/mol (molecular docking)
Docking Rank#1694 of 1,249
Consensus Score0.2237
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight431.47 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.05
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.635
SA Score4.14 (1=easy, 10=hard)
CNS MPO2.05 / 4.0
FormulaC21H24F3N7
Exact Mass431.2045
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7511
Best Source Rank#136
Hinge Binder Aminopyrazole DAD
InChIKeyXVERDACYAAZCOS-UHFFFAOYSA-N
Filter PassYes