BBP-18266 Red

Cc1cc(Nc2nc(-c3ccc(F)cc3F)nc3cc(N4CCN(C)CC4)ncc23)n[nH]1
0.359
Platform Score
2D Structure
BBP-18266
C22H22F2N8 | Exact mass: 436.1935
Key Metrics
-7.6
Vina (kcal/mol)
#351
Docking Rank
1
Hinge Binder
86
TPSA
436
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.62
kcal/mol (molecular docking)
Docking Rank#351 of 1,249
Consensus Score0.3102
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 Weight436.47 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.50
Fsp30.273
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.506
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.13 / 4.0
FormulaC22H22F2N8
Exact Mass436.1935
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv13,v14
Best Source Score0.6618
Best Source Rank#39
Hinge Binder Aminopyrazole DAD
InChIKeyWTCWAEBHUCRLIV-UHFFFAOYSA-N
Filter PassYes