BBP-18345 Red

Cc1cc(Nc2nc(-c3cccc(F)c3)nc3cc(N4CCN(C)CC4)ncc23)n[nH]1
0.363
Platform Score
2D Structure
BBP-18345
C22H23FN8 | Exact mass: 418.203
Key Metrics
-7.4
Vina (kcal/mol)
#810
Docking Rank
1
Hinge Binder
86
TPSA
418
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-7.38
kcal/mol (molecular docking)
Docking Rank#810 of 1,249
Consensus Score0.2713
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 Weight418.48 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.36
Fsp30.273
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.526
SA Score2.69 (1=easy, 10=hard)
CNS MPO2.33 / 4.0
FormulaC22H23FN8
Exact Mass418.203
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv13,v14
Best Source Score0.6208
Best Source Rank#132
Hinge Binder Aminopyrazole DAD
InChIKeyADCWRFORKNHVAT-UHFFFAOYSA-N
Filter PassYes