BBP-19333 Red

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCCN(Cc3cc(F)ccc3F)C2)n1
0.392
Platform Score
2D Structure
BBP-19333
C21H24F2N6 | Exact mass: 398.2031
Key Metrics
-6.5
Vina (kcal/mol)
#2978
Docking Rank
1
Hinge Binder
70
TPSA
398
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.48
kcal/mol (molecular docking)
Docking Rank#2978 of 1,249
Consensus Score0.1247
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 Weight398.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.22
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.673
SA Score3.12 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC21H24F2N6
Exact Mass398.2031
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14,v15,v17
Best Source Score0.6924
Best Source Rank#202
Hinge Binder Aminopyrazole DAD
InChIKeyISZNCBOOBWXTAH-UHFFFAOYSA-N
Filter PassYes