BBP-20248 Yellow

Cc1cc(Nc2cc(C3CCN(C)CC3)nc(Cc3ccc(Cl)cc3F)n2)n[nH]1
0.514
Platform Score
2D Structure
BBP-20248
C21H24ClFN6 | Exact mass: 414.1735
Key Metrics
-7.0
Vina (kcal/mol)
#2061
Docking Rank
1
Hinge Binder
70
TPSA
415
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.96
kcal/mol (molecular docking)
Docking Rank#2061 of 1,249
Consensus Score0.2022
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 Weight414.92 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.44
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.645
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.01 / 4.0
FormulaC21H24ClFN6
Exact Mass414.1735
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6932
Best Source Rank#300
Hinge Binder Aminopyrazole DAD
InChIKeyBHSDWVAQSXTKOP-UHFFFAOYSA-N
Filter PassYes