BBP-19388 Red

Cc1cc(Nc2cc(C3CCN(Cc4ccc(F)c(F)c4F)CC3)n(C)n2)n[nH]1
0.407
Platform Score
2D Structure
BBP-19388
C20H23F3N6 | Exact mass: 404.1936
Key Metrics
-6.7
Vina (kcal/mol)
#2702
Docking Rank
1
Hinge Binder
62
TPSA
404
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.70
kcal/mol (molecular docking)
Docking Rank#2702 of 1,249
Consensus Score0.1598
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 Weight404.44 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP3.99
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.631
SA Score2.88 (1=easy, 10=hard)
CNS MPO2.41 / 4.0
FormulaC20H23F3N6
Exact Mass404.1936
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6850
Best Source Rank#263
Hinge Binder Aminopyrazole DAD
InChIKeyRNUXIANXXOYTQD-UHFFFAOYSA-N
Filter PassYes