BBP-21459 Red

Cc1cc(Nc2ccnc(C3CCN(Cc4ncccc4F)CC3)c2C)n[nH]1
0.392
Platform Score
2D Structure
BBP-21459
C21H25FN6 | Exact mass: 380.2125
Key Metrics
-6.2
Vina (kcal/mol)
#3133
Docking Rank
1
Hinge Binder
70
TPSA
380
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.16
kcal/mol (molecular docking)
Docking Rank#3133 of 1,249
Consensus Score0.0722
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 Weight380.47 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.08
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.698
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.44 / 4.0
FormulaC21H25FN6
Exact Mass380.2125
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6640
Best Source Rank#653
Hinge Binder Aminopyrazole DAD
InChIKeyYKKYGZOKVLDESQ-UHFFFAOYSA-N
Filter PassYes