BBP-19299 Yellow

Cc1cc(Nc2cc(C3CC3c3cc(F)cc(F)c3)nc(C(C)N(C)C)n2)n[nH]1
0.506
Platform Score
2D Structure
BBP-19299
C21H24F2N6 | Exact mass: 398.2031
Key Metrics
-7.0
Vina (kcal/mol)
#2018
Docking Rank
1
Hinge Binder
70
TPSA
398
MW
2
HBD
4.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.98
kcal/mol (molecular docking)
Docking Rank#2018 of 1,249
Consensus Score0.2051
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 Weight398.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.42
Fsp30.381
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.643
SA Score3.97 (1=easy, 10=hard)
CNS MPO2.14 / 4.0
FormulaC21H24F2N6
Exact Mass398.2031
Classification
Scaffold (Murcko)C1CCC(C2CC2C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6961
Best Source Rank#167
Hinge Binder Aminopyrazole DAD
InChIKeyDSUWWMCLKDGGBD-UHFFFAOYSA-N
Filter PassYes