BBP-19993 Yellow

Cc1cc(Nc2cc(C3CCN(Cc4ccc(Cl)cn4)CC3)n(C)n2)n[nH]1
0.518
Platform Score
2D Structure
BBP-19993
C19H24ClN7 | Exact mass: 385.1782
Key Metrics
-6.4
Vina (kcal/mol)
#3055
Docking Rank
1
Hinge Binder
75
TPSA
386
MW
2
HBD
3.6
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.38
kcal/mol (molecular docking)
Docking Rank#3055 of 1,249
Consensus Score0.1084
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight385.90 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.62
Fsp30.421
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.701
SA Score2.83 (1=easy, 10=hard)
CNS MPO2.57 / 4.0
FormulaC19H24ClN7
Exact Mass385.1782
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv14
Best Source Score0.6228
Best Source Rank#938
Hinge Binder Aminopyrazole DAD
InChIKeyPHVLJZWYDCGGPU-UHFFFAOYSA-N
Filter PassYes