BBP-20210 Yellow

Cc1cc(Nc2cccc(C3CCN(c4cc(C5CC5)nc(F)n4)C3)c2)n[nH]1
0.541
Platform Score
2D Structure
BBP-20210
C21H23FN6 | Exact mass: 378.1968
Key Metrics
-7.2
Vina (kcal/mol)
#1454
Docking Rank
1
Hinge Binder
70
TPSA
378
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.17
kcal/mol (molecular docking)
Docking Rank#1454 of 1,249
Consensus Score0.2363
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 Weight378.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.26
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.649
SA Score3.24 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC21H23FN6
Exact Mass378.1968
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv15
Best Source Score0.6987
Best Source Rank#248
Hinge Binder Aminopyrazole DAD
InChIKeyBXLAQPDKJGSBJN-UHFFFAOYSA-N
Filter PassYes