BBP-19499 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)c2ccc(C(F)(F)F)cn2)n1
0.434
Platform Score
2D Structure
BBP-19499
C18H18F3N7 | Exact mass: 389.1576
Key Metrics
-7.2
Vina (kcal/mol)
#1443
Docking Rank
1
Hinge Binder
83
TPSA
389
MW
2
HBD
4.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.17
kcal/mol (molecular docking)
Docking Rank#1443 of 1,249
Consensus Score0.2368
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight389.38 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.31
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.677
SA Score2.95 (1=easy, 10=hard)
CNS MPO2.10 / 4.0
FormulaC18H18F3N7
Exact Mass389.1576
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6729
Best Source Rank#380
Hinge Binder Aminopyrazole DAD
InChIKeyWMHAWCGAHPNEDM-UHFFFAOYSA-N
Filter PassYes