BBP-20626 Red

Cc1cc(Nc2cc(C3CCCN(C)C3)nc(-c3ccc(F)cc3)n2)n[nH]1
0.409
Platform Score
2D Structure
BBP-20626
C20H23FN6 | Exact mass: 366.1968
Key Metrics
-7.2
Vina (kcal/mol)
#1424
Docking Rank
1
Hinge Binder
70
TPSA
366
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.18
kcal/mol (molecular docking)
Docking Rank#1424 of 1,249
Consensus Score0.2378
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight366.44 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.87
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.734
SA Score3.03 (1=easy, 10=hard)
CNS MPO2.65 / 4.0
FormulaC20H23FN6
Exact Mass366.1968
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6324
Best Source Rank#732
Hinge Binder Aminopyrazole DAD
InChIKeyQWWBMOWYMLNTQQ-UHFFFAOYSA-N
Filter PassYes