BBP-26365 Red

Cc1cc(Nc2nc(N(C)c3c(F)cc(N4CCN(C)CC4)cc3F)nc3ccccc23)n[nH]1
0.392
Platform Score
2D Structure
BBP-26365
C24H26F2N8 | Exact mass: 464.2248
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
465
MW
2
HBD
4.2
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 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight464.52 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.20
Fsp30.292
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.458
SA Score2.88 (1=easy, 10=hard)
CNS MPO1.70 / 4.0
FormulaC24H26F2N8
Exact Mass464.2248
Classification
Scaffold (Murcko)C1CCC(C2CCC(CC3CC4CCCCC4C(CC4CCCC4)C3)CC2)CC1
Source Versionsv33
Best Source Score0.7394
Best Source Rank#524
Hinge Binder Aminopyrazole DAD
InChIKeyIUSVMIVJCVPELS-UHFFFAOYSA-N
Filter PassYes