BBP-21790 Yellow

Cc1cc(Nc2cc(C3CCN(C)C3)nc(N(C)c3c(F)cccc3F)n2)n[nH]1
0.533
Platform Score
2D Structure
BBP-21790
C20H23F2N7 | Exact mass: 399.1983
Key Metrics
-6.9
Vina (kcal/mol)
#2131
Docking Rank
1
Hinge Binder
73
TPSA
399
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2131 of 1,249
Consensus Score0.1989
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 Weight399.45 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.72
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.681
SA Score3.48 (1=easy, 10=hard)
CNS MPO2.45 / 4.0
FormulaC20H23F2N7
Exact Mass399.1983
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv17,v18
Best Source Score0.7967
Best Source Rank#7
Hinge Binder Aminopyrazole DAD
InChIKeyAOQMSZZELFAYNU-UHFFFAOYSA-N
Filter PassYes