BBP-18285 Yellow

Cc1cc(Nc2cc(OC3CCN(Cc4ccc(F)cc4F)CC3)n(C)n2)n[nH]1
0.543
Platform Score
2D Structure
BBP-18285
C20H24F2N6O | Exact mass: 402.198
Key Metrics
-6.8
Vina (kcal/mol)
#2434
Docking Rank
1
Hinge Binder
71
TPSA
402
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.83
kcal/mol (molecular docking)
Docking Rank#2434 of 1,249
Consensus Score0.1812
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 Weight402.45 Da
TPSA71.0 A^2
HBD2
HBA6
SlogP3.52
Fsp30.400
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.660
SA Score2.84 (1=easy, 10=hard)
CNS MPO2.55 / 4.0
FormulaC20H24F2N6O
Exact Mass402.198
Classification
Scaffold (Murcko)C1CCC(CC2CCC(CC3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv13
Best Source Score0.6514
Best Source Rank#59
Hinge Binder Aminopyrazole DAD
InChIKeyLTNMLCVSTBJKKL-UHFFFAOYSA-N
Filter PassYes