BBP-18315 Yellow

Cc1cc(Nc2nc(-c3ccsc3)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
0.515
Platform Score
2D Structure
BBP-18315
C21H23N7S | Exact mass: 405.1736
Key Metrics
-6.8
Vina (kcal/mol)
#2476
Docking Rank
1
Hinge Binder
73
TPSA
406
MW
2
HBD
3.9
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.81
kcal/mol (molecular docking)
Docking Rank#2476 of 1,249
Consensus Score0.1786
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 Weight405.53 Da
TPSA73.0 A^2
HBD2
HBA7
SlogP3.88
Fsp30.286
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.537
SA Score2.65 (1=easy, 10=hard)
CNS MPO2.32 / 4.0
FormulaC21H23N7S
Exact Mass405.1736
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCC4)CC3C2)CC1
Source Versionsv13
Best Source Score0.6318
Best Source Rank#92
Hinge Binder Aminopyrazole DAD
InChIKeyZSVOAXZHUSDBQX-UHFFFAOYSA-N
Filter PassYes