BBP-23183 Yellow

Cc1c(Nc2cc(C3CCN(C)CC3)nc(N(C)c3ncc(F)cc3F)n2)n[nH]c1C1CC1
0.409
Platform Score
2D Structure
BBP-23183
C23H28F2N8 | Exact mass: 454.2405
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
455
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- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight454.53 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.38
Fsp30.478
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.572
SA Score3.31 (1=easy, 10=hard)
CNS MPO1.56 / 4.0
FormulaC23H28F2N8
Exact Mass454.2405
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)C3)CC(C3CCCCC3)C2)CC1
Source Versionsv18
Best Source Score0.6875
Best Source Rank#806
Hinge Binder Aminopyrazole DAD
InChIKeyMFVSBQBKEFKFTA-UHFFFAOYSA-N
Filter PassYes