BBP-20223 Red

Cc1nc(Nc2cc(C)[nH]n2)cc(C2C3CN(Cc4ccc(F)cc4F)CC32)n1
0.451
Platform Score
2D Structure
BBP-20223
C21H22F2N6 | Exact mass: 396.1874
Key Metrics
-7.0
Vina (kcal/mol)
#1890
Docking Rank
1
Hinge Binder
70
TPSA
396
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
Docking Rank#1890 of 1,249
Consensus Score0.2134
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 Weight396.45 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.68
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.689
SA Score3.66 (1=easy, 10=hard)
CNS MPO2.53 / 4.0
FormulaC21H22F2N6
Exact Mass396.1874
Classification
Scaffold (Murcko)C1CCC(CC2CC3C(C2)C3C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6964
Best Source Rank#270
Hinge Binder Aminopyrazole DAD
InChIKeyWGHAFRUVBMPDGD-UHFFFAOYSA-N
Filter PassYes