BBP-19222 Yellow

Cc1cc(Nc2cc(C3CCC3)nc(Cc3c(F)cccc3F)n2)n[nH]1
0.511
Platform Score
2D Structure
BBP-19222
C19H19F2N5 | Exact mass: 355.1609
Key Metrics
-7.2
Vina (kcal/mol)
#1270
Docking Rank
1
Hinge Binder
66
TPSA
355
MW
2
HBD
4.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.22
kcal/mol (molecular docking)
Docking Rank#1270 of 1,249
Consensus Score0.2451
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight355.39 Da
TPSA66.5 A^2
HBD2
HBA4
SlogP4.39
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.712
SA Score2.72 (1=easy, 10=hard)
CNS MPO2.48 / 4.0
FormulaC19H19F2N5
Exact Mass355.1609
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCC3)C2)CC1
Source Versionsv14,v15
Best Source Score0.7074
Best Source Rank#87
Hinge Binder Aminopyrazole DAD
InChIKeyPBUQMPURXNMJMW-UHFFFAOYSA-N
Filter PassYes