BBP-21026 Red

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(-c3ccc(F)cc3F)n2)n[nH]1
0.441
Platform Score
2D Structure
BBP-21026
C20H22F2N6 | Exact mass: 384.1874
Key Metrics
-7.5
Vina (kcal/mol)
#604
Docking Rank
1
Hinge Binder
70
TPSA
384
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.47
kcal/mol (molecular docking)
Docking Rank#604 of 1,249
Consensus Score0.2858
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight384.43 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.01
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.711
SA Score2.68 (1=easy, 10=hard)
CNS MPO2.45 / 4.0
FormulaC20H22F2N6
Exact Mass384.1874
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16,v17,v18
Best Source Score0.7293
Best Source Rank#159
Hinge Binder Aminopyrazole DAD
InChIKeyNEDSGLDOVBSTDZ-UHFFFAOYSA-N
Filter PassYes