BBP-18583 Red

Cc1cc(Nc2cc(C3CC3)[nH]n2)cc(-c2cc3cnc(N4CCN(C)CC4)cc3n(C)c2=O)c1
0.389
Platform Score
2D Structure
BBP-18583
C27H31N7O | Exact mass: 469.259
Key Metrics
-7.8
Vina (kcal/mol)
#184
Docking Rank
1
Hinge Binder
82
TPSA
470
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.79
kcal/mol (molecular docking)
Docking Rank#184 of 1,249
Consensus Score0.3385
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight469.59 Da
TPSA82.1 A^2
HBD2
HBA7
SlogP4.00
Fsp30.370
Rotatable Bonds5
Rings6 (4 aromatic)
QED0.460
SA Score2.88 (1=easy, 10=hard)
CNS MPO1.69 / 4.0
FormulaC27H31N7O
Exact Mass469.259
Classification
Scaffold (Murcko)CC1CC2CC(C3CCCCC3)CCC2CC1C1CCCC(CC2CCC(C3CC3)C2)C1
Source Versionsv13
Best Source Score0.5629
Best Source Rank#418
Hinge Binder Aminopyrazole DAD
InChIKeyYFYLVYWFWNHZGS-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6