BBP-20230 Red

Cc1cc(Nc2cc(C3CCN(Cc4cccc(F)c4F)CC3)ncn2)n[nH]1
0.426
Platform Score
2D Structure
BBP-20230
C20H22F2N6 | Exact mass: 384.1874
Key Metrics
-7.2
Vina (kcal/mol)
#1433
Docking Rank
1
Hinge Binder
70
TPSA
384
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.17
kcal/mol (molecular docking)
Docking Rank#1433 of 1,249
Consensus Score0.2375
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
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight384.43 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.91
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.698
SA Score2.67 (1=easy, 10=hard)
CNS MPO2.50 / 4.0
FormulaC20H22F2N6
Exact Mass384.1874
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15,v17
Best Source Score0.6956
Best Source Rank#277
Hinge Binder Aminopyrazole DAD
InChIKeyHPNMZIUBCWYYOI-UHFFFAOYSA-N
Filter PassYes