BBP-18390 Red

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CC(c3nc4ccccc4n3C)C2)c1
0.439
Platform Score
2D Structure
BBP-18390
C23H25N7 | Exact mass: 399.2171
Key Metrics
-7.4
Vina (kcal/mol)
#819
Docking Rank
1
Hinge Binder
75
TPSA
400
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.38
kcal/mol (molecular docking)
Docking Rank#819 of 1,249
Consensus Score0.2706
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 MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "AMES_positive", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight399.50 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.22
Fsp30.348
Rotatable Bonds5
Rings6 (4 aromatic)
QED0.525
SA Score2.81 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC23H25N7
Exact Mass399.2171
Classification
Scaffold (Murcko)C1CC(CC2CCC(C3CC3)C2)CC(C2CC(C3CC4CCCCC4C3)C2)C1
Source Versionsv13
Best Source Score0.6036
Best Source Rank#185
Hinge Binder Aminopyrazole DAD
InChIKeyAOIOKKAZZUZZMF-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6