BBP-28454 Red

Cc1cc(Nc2nc(N(C)c3c(F)cc(CN4CCC4)cc3F)ncc2C2CC2)n[nH]1
0.371
Platform Score
2D Structure
BBP-28454
C22H25F2N7 | Exact mass: 425.214
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
425
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 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 Weight425.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.38
Fsp30.409
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.585
SA Score3.04 (1=easy, 10=hard)
CNS MPO1.93 / 4.0
FormulaC22H25F2N7
Exact Mass425.214
Classification
Scaffold (Murcko)C1CC(CC2CCC(CC3CCC(C4CC4)C(CC4CCCC4)C3)CC2)C1
Source Versionsv36
Best Source Score0.8023
Best Source Rank#29
Hinge Binder Aminopyrazole DAD
InChIKeyZMBZWWPGDNUCSI-UHFFFAOYSA-N
Filter PassYes