BBP-26017 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(F)cc3F)ncc2C2CCOCC2)n[nH]1
0.510
Platform Score
2D Structure
BBP-26017
C20H21F3N6O | Exact mass: 418.1729
Key Metrics
-7.2
Vina (kcal/mol)
#1498
Docking Rank
1
Hinge Binder
79
TPSA
418
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1498 of 1,249
Consensus Score0.2345
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight418.42 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.33
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.642
SA Score3.12 (1=easy, 10=hard)
CNS MPO1.93 / 4.0
FormulaC20H21F3N6O
Exact Mass418.1729
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCCC3)C(CC3CCCC3)C2)CC1
Source Versionsv33
Best Source Score0.7834
Best Source Rank#115
Hinge Binder Aminopyrazole DAD
InChIKeyUNYNYXDWLADSMK-UHFFFAOYSA-N
Filter PassYes