BBP-25907 Red

Cc1ccc(F)c(-c2nc(N3CC(F)C3)nc(Nc3cc(C)[nH]n3)c2C2CC2)c1
0.360
Platform Score
2D Structure
BBP-25907
C21H22F2N6 | Exact mass: 396.1874
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
396
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight396.45 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.40
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.669
SA Score2.96 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC21H22F2N6
Exact Mass396.1874
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCC3)CC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv32
Best Source Score0.6971
Best Source Rank#963
Hinge Binder Aminopyrazole DAD
InChIKeyDLTQWCCYITUMOQ-UHFFFAOYSA-N
Filter PassYes