BBP-18334 Red

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2ccnc(N3CCC(F)C3)n2)c1
0.407
Platform Score
2D Structure
BBP-18334
C21H23FN6 | Exact mass: 378.1968
Key Metrics
-7.3
Vina (kcal/mol)
#950
Docking Rank
1
Hinge Binder
70
TPSA
378
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.32
kcal/mol (molecular docking)
Docking Rank#950 of 1,249
Consensus Score0.2615
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight378.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.34
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.691
SA Score3.23 (1=easy, 10=hard)
CNS MPO2.33 / 4.0
FormulaC21H23FN6
Exact Mass378.1968
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv13,v14
Best Source Score0.6259
Best Source Rank#113
Hinge Binder Aminopyrazole DAD
InChIKeyVXKMULNCVZVTPJ-UHFFFAOYSA-N
Filter PassYes