BBP-20344 Yellow

Cc1cc(Nc2nc(N3CCN(c4ncc(C(F)(F)F)cc4F)CC3)cc(F)c2C)n[nH]1
0.503
Platform Score
2D Structure
BBP-20344
C20H20F5N7 | Exact mass: 453.17
Key Metrics
-7.3
Vina (kcal/mol)
#1043
Docking Rank
1
Hinge Binder
73
TPSA
453
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.29
kcal/mol (molecular docking)
Docking Rank#1043 of 1,249
Consensus Score0.2571
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 Weight453.42 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.18
Fsp30.350
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.578
SA Score2.94 (1=easy, 10=hard)
CNS MPO1.83 / 4.0
FormulaC20H20F5N7
Exact Mass453.17
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6783
Best Source Rank#422
Hinge Binder Aminopyrazole DAD
InChIKeyOKQNQPLLKHFITB-UHFFFAOYSA-N
Filter PassYes