BBP-21908 Yellow

Cc1cc(Nc2cc(C3CCN(C)C3)nc(N(C)c3ncc(Cl)cc3F)n2)n[nH]1
0.446
Platform Score
2D Structure
BBP-21908
C19H22ClFN8 | Exact mass: 416.164
Key Metrics
-6.6
Vina (kcal/mol)
#2837
Docking Rank
1
Hinge Binder
86
TPSA
417
MW
2
HBD
3.6
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.62
kcal/mol (molecular docking)
Docking Rank#2837 of 1,249
Consensus Score0.1463
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight416.89 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.63
Fsp30.368
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.656
SA Score3.63 (1=easy, 10=hard)
CNS MPO2.21 / 4.0
FormulaC19H22ClFN8
Exact Mass416.164
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv17
Best Source Score0.7460
Best Source Rank#167
Hinge Binder Aminopyrazole DAD
InChIKeyZBAANAYSICDUHU-UHFFFAOYSA-N
Filter PassYes