BBP-23024 Red

Cc1cc(Nc2cc(C3CCCN(C)C3)nc(N(C)Cc3cc(F)c(F)cc3F)n2)n[nH]1
0.333
Platform Score
2D Structure
BBP-23024
C22H26F3N7 | Exact mass: 445.2202
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
445
MW
2
HBD
4.1
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 Weight445.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.12
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.557
SA Score3.44 (1=easy, 10=hard)
CNS MPO1.92 / 4.0
FormulaC22H26F3N7
Exact Mass445.2202
Classification
Scaffold (Murcko)C1CCC(CCC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv18
Best Source Score0.7118
Best Source Rank#613
Hinge Binder Aminopyrazole DAD
InChIKeyRXZUHAVMUBSHLI-UHFFFAOYSA-N
Filter PassYes