BBP-21436 Red

Cc1cc(Nc2cc(F)cc(C3CCN(Cc4cnn(C)c4)CC3)c2)n[nH]1
0.425
Platform Score
2D Structure
BBP-21436
C20H25FN6 | Exact mass: 368.2125
Key Metrics
-6.8
Vina (kcal/mol)
#2385
Docking Rank
1
Hinge Binder
62
TPSA
368
MW
2
HBD
3.7
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.85
kcal/mol (molecular docking)
Docking Rank#2385 of 1,249
Consensus Score0.1842
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight368.46 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP3.71
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.721
SA Score2.60 (1=easy, 10=hard)
CNS MPO2.81 / 4.0
FormulaC20H25FN6
Exact Mass368.2125
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6665
Best Source Rank#628
Hinge Binder Aminopyrazole DAD
InChIKeyUPPMVLBSPWYQOP-UHFFFAOYSA-N
Filter PassYes