BBP-23400 Red

Cc1cc(Nc2nc(N(C)c3cc(C4(C)CC4)cnc3F)ncc2C2CC2)n[nH]1
0.309
Platform Score
2D Structure
BBP-23400
C21H24FN7 | Exact mass: 393.2077
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
393
MW
2
HBD
4.5
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- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight393.47 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.48
Fsp30.429
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.601
SA Score3.44 (1=easy, 10=hard)
CNS MPO1.99 / 4.0
FormulaC21H24FN7
Exact Mass393.2077
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC(C4CC4)C3)CCC2C2CC2)C1
Source Versionsv21
Best Source Score-
Best Source Rank#40
Hinge Binder Aminopyrazole DAD
InChIKeyUZTYFKKGALTGRA-UHFFFAOYSA-N
Filter PassYes