BBP-20557 Yellow

Cc1cc(Nc2ccc(C3=CCN(C(=O)c4cc(C)c(F)cc4F)CC3)nc2)n[nH]1
0.519
Platform Score
2D Structure
BBP-20557
C22H21F2N5O | Exact mass: 409.1714
Key Metrics
-7.0
Vina (kcal/mol)
#1847
Docking Rank
1
Hinge Binder
74
TPSA
409
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.04
kcal/mol (molecular docking)
Docking Rank#1847 of 1,249
Consensus Score0.2159
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 Weight409.44 Da
TPSA73.9 A^2
HBD2
HBA4
SlogP4.37
Fsp30.227
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.671
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.04 / 4.0
FormulaC22H21F2N5O
Exact Mass409.1714
Classification
Scaffold (Murcko)CC(C1CCCCC1)C1CCC(C2CCC(CC3CCCC3)CC2)CC1
Source Versionsv15
Best Source Score0.6488
Best Source Rank#652
Hinge Binder Aminopyrazole DAD
InChIKeyBNLREPCBXJIYEU-UHFFFAOYSA-N
Filter PassYes