BBP-19600 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2cc(F)ccc2C)n1
0.487
Platform Score
2D Structure
BBP-19600
C20H23FN6 | Exact mass: 366.1968
Key Metrics
-6.3
Vina (kcal/mol)
#3080
Docking Rank
1
Hinge Binder
70
TPSA
366
MW
2
HBD
4.2
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.34
kcal/mol (molecular docking)
Docking Rank#3080 of 1,249
Consensus Score0.1013
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 Weight366.44 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.21
Fsp30.350
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.684
SA Score2.73 (1=easy, 10=hard)
CNS MPO2.48 / 4.0
FormulaC20H23FN6
Exact Mass366.1968
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6615
Best Source Rank#491
Hinge Binder Aminopyrazole DAD
InChIKeyXQHSHARQGOWXCC-UHFFFAOYSA-N
Filter PassYes