BBP-19240 Yellow

Cc1cc(Nc2cc(C3CCCN(C)C3)nc(Cc3cccc(F)c3F)n2)n[nH]1
0.532
Platform Score
2D Structure
BBP-19240
C21H24F2N6 | Exact mass: 398.2031
Key Metrics
-7.4
Vina (kcal/mol)
#836
Docking Rank
1
Hinge Binder
70
TPSA
398
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.37
kcal/mol (molecular docking)
Docking Rank#836 of 1,249
Consensus Score0.2688
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 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight398.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.93
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.682
SA Score3.28 (1=easy, 10=hard)
CNS MPO2.39 / 4.0
FormulaC21H24F2N6
Exact Mass398.2031
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv14
Best Source Score0.7036
Best Source Rank#105
Hinge Binder Aminopyrazole DAD
InChIKeyDUNXJYVURKVYRU-UHFFFAOYSA-N
Filter PassYes