BBP-25202 Red

Cc1cc(Nc2cnc(N(C)c3c(F)cc(C4CO4)cc3F)nc2C2CC2)n[nH]1
0.321
Platform Score
2D Structure
BBP-25202
C20H20F2N6O | Exact mass: 398.1667
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
82
TPSA
398
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight398.42 Da
TPSA82.3 A^2
HBD2
HBA6
SlogP4.25
Fsp30.350
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.604
SA Score3.71 (1=easy, 10=hard)
CNS MPO2.07 / 4.0
FormulaC20H20F2N6O
Exact Mass398.1667
Classification
Scaffold (Murcko)C1CCC(CC2CCC(CC3CCC(C4CC4)CC3)CC2C2CC2)C1
Source Versionsv32
Best Source Score0.7712
Best Source Rank#193
Hinge Binder Aminopyrazole DAD
InChIKeySPMHQNYDPGTWNG-UHFFFAOYSA-N
Filter PassYes