BBP-20250 Yellow

Cc1cc(N(C)c2ncc(Cl)c(N3CCC(c4cc(C)c(F)cn4)CC3)n2)n[nH]1
0.515
Platform Score
2D Structure
BBP-20250
C20H23ClFN7 | Exact mass: 415.1687
Key Metrics
-6.9
Vina (kcal/mol)
#2248
Docking Rank
1
Hinge Binder
74
TPSA
416
MW
1
HBD
4.2
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.90
kcal/mol (molecular docking)
Docking Rank#2248 of 1,249
Consensus Score0.1928
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 Weight415.90 Da
TPSA73.8 A^2
HBD1
HBA6
SlogP4.16
Fsp30.400
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.689
SA Score3.21 (1=easy, 10=hard)
CNS MPO2.43 / 4.0
FormulaC20H23ClFN7
Exact Mass415.1687
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6929
Best Source Rank#302
Hinge Binder Aminopyrazole DAD
InChIKeyKANUMLZSWTWWMU-UHFFFAOYSA-N
Filter PassYes