BBP-19898 Yellow

Cc1cc(Nc2nc(-c3ccc(Cl)cc3F)nc3cc(N4CCN(C)CC4)ncc23)n[nH]1
0.443
Platform Score
2D Structure
BBP-19898
C22H22ClFN8 | Exact mass: 452.164
Key Metrics
-6.8
Vina (kcal/mol)
#2447
Docking Rank
1
Hinge Binder
86
TPSA
453
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.82
kcal/mol (molecular docking)
Docking Rank#2447 of 1,249
Consensus Score0.1803
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight452.93 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.01
Fsp30.273
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.483
SA Score2.77 (1=easy, 10=hard)
CNS MPO1.76 / 4.0
FormulaC22H22ClFN8
Exact Mass452.164
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv14
Best Source Score0.6327
Best Source Rank#827
Hinge Binder Aminopyrazole DAD
InChIKeyXWRVMXHZOQKXDJ-UHFFFAOYSA-N
Filter PassYes