BBP-20052 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3c(F)cnc(N(C)C)c3F)C2)n1
0.507
Platform Score
2D Structure
BBP-20052
C21H25F2N7 | Exact mass: 413.214
Key Metrics
-6.7
Vina (kcal/mol)
#2719
Docking Rank
1
Hinge Binder
73
TPSA
413
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.69
kcal/mol (molecular docking)
Docking Rank#2719 of 1,249
Consensus Score0.1582
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 Weight413.48 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.90
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.661
SA Score3.58 (1=easy, 10=hard)
CNS MPO2.26 / 4.0
FormulaC21H25F2N7
Exact Mass413.214
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.7574
Best Source Rank#1
Hinge Binder Aminopyrazole DAD
InChIKeyICPBRTUUSKTGIP-UHFFFAOYSA-N
Filter PassYes