BBP-20949 Yellow

Cc1cc(Nc2cc(C3CCN(c4ncc(F)c(N(C)C)n4)C3)ccc2F)n[nH]1
0.536
Platform Score
2D Structure
BBP-20949
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
-7.4
Vina (kcal/mol)
#729
Docking Rank
1
Hinge Binder
73
TPSA
399
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-7.41
kcal/mol (molecular docking)
Docking Rank#729 of 1,249
Consensus Score0.2767
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight399.45 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.59
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.683
SA Score3.29 (1=easy, 10=hard)
CNS MPO2.51 / 4.0
FormulaC20H23F2N7
Exact Mass399.1983
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16,v17,v18
Best Source Score0.7412
Best Source Rank#71
Hinge Binder Aminopyrazole DAD
InChIKeyMORMARWPNKLHLP-UHFFFAOYSA-N
Filter PassYes