BBP-14662 Red

Cc1cc(Nc2nc(N(C)c3ccc4c(c3)OC(F)CO4)cnc2C2CC2)n[nH]1
0.344
Platform Score
2D Structure
BBP-14662
C20H21FN6O2 | Exact mass: 396.171
Key Metrics
-7.1
Vina (kcal/mol)
#1562
Docking Rank
1
Hinge Binder
88
TPSA
396
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.13
kcal/mol (molecular docking)
Docking Rank#1562 of 1,249
Consensus Score0.2306
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight396.43 Da
TPSA88.2 A^2
HBD2
HBA7
SlogP3.96
Fsp30.350
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.675
SA Score3.75 (1=easy, 10=hard)
CNS MPO2.15 / 4.0
FormulaC20H21FN6O2
Exact Mass396.171
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC4CCCCC4C3)CCC2C2CC2)C1
Source Versionsv7
Best Source Score0.4866
Best Source Rank#348
Hinge Binder Aminopyrazole DAD
InChIKeyLTKYFEDHNDJQPN-UHFFFAOYSA-N
Filter PassYes