BBP-20923 Green

Cc1cc(Nc2cc(F)cc(C3CCN(c4ncc(F)c(N(C)C)n4)CC3)c2)n[nH]1
0.541
Platform Score
2D Structure
BBP-20923
C21H25F2N7 | Exact mass: 413.214
Key Metrics
-7.6
Vina (kcal/mol)
#428
Docking Rank
1
Hinge Binder
73
TPSA
413
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.57
kcal/mol (molecular docking)
Docking Rank#428 of 1,249
Consensus Score0.3017
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
SlogP3.98
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.659
SA Score2.84 (1=easy, 10=hard)
CNS MPO2.22 / 4.0
FormulaC21H25F2N7
Exact Mass413.214
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.7512
Best Source Rank#41
Hinge Binder Aminopyrazole DAD
InChIKeyNERLQLKHPWQEMW-UHFFFAOYSA-N
Filter PassYes