BBP-20037 Yellow

Cc1cc(Nc2ccc(C(=O)N3CCN(c4cc(F)ccc4F)CC3)cn2)n[nH]1
0.532
Platform Score
2D Structure
BBP-20037
C20H20F2N6O | Exact mass: 398.1667
Key Metrics
-6.9
Vina (kcal/mol)
#2191
Docking Rank
1
Hinge Binder
77
TPSA
398
MW
2
HBD
3.1
SlogP
Display Controls
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PLK4 Docking Result
-6.92
kcal/mol (molecular docking)
Docking Rank#2191 of 1,249
Consensus Score0.1963
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 Weight398.42 Da
TPSA77.2 A^2
HBD2
HBA5
SlogP3.10
Fsp30.250
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.706
SA Score2.41 (1=easy, 10=hard)
CNS MPO2.71 / 4.0
FormulaC20H20F2N6O
Exact Mass398.1667
Classification
Scaffold (Murcko)CC(C1CCC(CC2CCCC2)CC1)C1CCC(C2CCCCC2)CC1
Source Versionsv14
Best Source Score0.6187
Best Source Rank#985
Hinge Binder Aminopyrazole DAD
InChIKeyMAGOQRVBTYNTJR-UHFFFAOYSA-N
Filter PassYes