BBP-20112 Red

Cc1cc(Nc2nc(C3CCN(Cc4cccnc4F)CC3)cc(F)c2C)n[nH]1
0.402
Platform Score
2D Structure
BBP-20112
C21H24F2N6 | Exact mass: 398.2031
Key Metrics
-7.0
Vina (kcal/mol)
#2082
Docking Rank
1
Hinge Binder
70
TPSA
398
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
Docking Rank#2082 of 1,249
Consensus Score0.2012
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 Weight398.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.22
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.630
SA Score2.91 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC21H24F2N6
Exact Mass398.2031
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.7188
Best Source Rank#85
Hinge Binder Aminopyrazole DAD
InChIKeyRKTYVKJPGVUCBR-UHFFFAOYSA-N
Filter PassYes