BBP-21137 Yellow

Cc1cc(Nc2nc(C3CCN(Cc4c(C)nn(C)c4Cl)CC3)cc(F)c2C)n[nH]1
0.516
Platform Score
2D Structure
BBP-21137
C21H27ClFN7 | Exact mass: 431.2
Key Metrics
-7.0
Vina (kcal/mol)
#1810
Docking Rank
1
Hinge Binder
75
TPSA
432
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.05
kcal/mol (molecular docking)
Docking Rank#1810 of 1,249
Consensus Score0.2172
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
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight431.95 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.38
Fsp30.476
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.627
SA Score2.99 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC21H27ClFN7
Exact Mass431.2
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.7109
Best Source Rank#290
Hinge Binder Aminopyrazole DAD
InChIKeyAQQXHYDXIJJYBC-UHFFFAOYSA-N
Filter PassYes