BBP-21571 Red

Cc1cc(Nc2cc(C3CCCN(Cc4c(F)cccc4F)C3)n[nH]2)n[nH]1
0.402
Platform Score
2D Structure
BBP-21571
C19H22F2N6 | Exact mass: 372.1874
Key Metrics
-6.8
Vina (kcal/mol)
#2448
Docking Rank
1
Hinge Binder
73
TPSA
372
MW
3
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.82
kcal/mol (molecular docking)
Docking Rank#2448 of 1,249
Consensus Score0.1803
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 Weight372.42 Da
TPSA72.6 A^2
HBD3
HBA4
SlogP3.84
Fsp30.368
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.636
SA Score3.32 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC19H22F2N6
Exact Mass372.1874
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6431
Best Source Rank#776
Hinge Binder Aminopyrazole DAD
InChIKeyDMRAQACFYFNCKZ-UHFFFAOYSA-N
Filter PassYes