BBP-19688 Yellow

Cc1cc(Nc2cc(C3CCN(C)CC3)nn(Cc3cc(F)c(F)cc3F)c2=O)n[nH]1
0.540
Platform Score
2D Structure
BBP-19688
C21H23F3N6O | Exact mass: 432.1885
Key Metrics
-7.4
Vina (kcal/mol)
#700
Docking Rank
1
Hinge Binder
79
TPSA
432
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-7.43
kcal/mol (molecular docking)
Docking Rank#700 of 1,249
Consensus Score0.2793
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight432.45 Da
TPSA78.8 A^2
HBD2
HBA6
SlogP3.29
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.605
SA Score2.88 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC21H23F3N6O
Exact Mass432.1885
Classification
Scaffold (Murcko)CC1C(CC2CCCCC2)CC(C2CCCCC2)CC1CC1CCCC1
Source Versionsv14
Best Source Score0.6534
Best Source Rank#592
Hinge Binder Aminopyrazole DAD
InChIKeyJJKXZJCTCLADIN-UHFFFAOYSA-N
Filter PassYes