BBP-21118 Yellow

Cc1cc(Nc2cc(F)cc(C3CCN(c4c(F)cnn(C)c4=O)C3)c2)n[nH]1
0.548
Platform Score
2D Structure
BBP-21118
C19H20F2N6O | Exact mass: 386.1667
Key Metrics
-7.4
Vina (kcal/mol)
#712
Docking Rank
1
Hinge Binder
79
TPSA
386
MW
2
HBD
2.8
SlogP
Display Controls
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PLK4 Docking Result
-7.42
kcal/mol (molecular docking)
Docking Rank#712 of 1,249
Consensus Score0.2783
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight386.41 Da
TPSA78.8 A^2
HBD2
HBA6
SlogP2.83
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.721
SA Score3.36 (1=easy, 10=hard)
CNS MPO2.83 / 4.0
FormulaC19H20F2N6O
Exact Mass386.1667
Classification
Scaffold (Murcko)CC1CCCCC1C1CCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv16,v18
Best Source Score0.7126
Best Source Rank#271
Hinge Binder Aminopyrazole DAD
InChIKeyFHFBPVFZIXFQTN-UHFFFAOYSA-N
Filter PassYes