BBP-21923 Red

Cc1cc(Nc2cc(C3CCN(C)CC3)cc(N(C)c3ccncc3F)n2)n[nH]1
0.403
Platform Score
2D Structure
BBP-21923
C21H26FN7 | Exact mass: 395.2234
Key Metrics
-6.6
Vina (kcal/mol)
#2910
Docking Rank
1
Hinge Binder
73
TPSA
395
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.55
kcal/mol (molecular docking)
Docking Rank#2910 of 1,249
Consensus Score0.1361
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight395.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.97
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.681
SA Score3.05 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC21H26FN7
Exact Mass395.2234
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7436
Best Source Rank#186
Hinge Binder Aminopyrazole DAD
InChIKeyXMFXGTSRTDGDMJ-UHFFFAOYSA-N
Filter PassYes