BBP-22143 Yellow

Cc1cc(Nc2cc(C3CC3)nc(N(C)c3nccc(N4CCN(C)CC4)c3F)n2)n[nH]1
0.434
Platform Score
2D Structure
BBP-22143
C22H28FN9 | Exact mass: 437.2452
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
89
TPSA
438
MW
2
HBD
3.2
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- (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 Weight437.53 Da
TPSA89.1 A^2
HBD2
HBA8
SlogP3.18
Fsp30.455
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.608
SA Score3.15 (1=easy, 10=hard)
CNS MPO2.24 / 4.0
FormulaC22H28FN9
Exact Mass437.2452
Classification
Scaffold (Murcko)C1CCC(C2CCCC(CC3CC(CC4CCCC4)CC(C4CC4)C3)C2)CC1
Source Versionsv17
Best Source Score0.7121
Best Source Rank#493
Hinge Binder Aminopyrazole DAD
InChIKeyNMEHVOZSTWDUMS-UHFFFAOYSA-N
Filter PassYes