BBP-20634 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3ccnc(N4CCN(C)CC4)n3)C2)n1
0.487
Platform Score
2D Structure
BBP-20634
C23H31N9 | Exact mass: 433.2702
Key Metrics
-7.1
Vina (kcal/mol)
#1587
Docking Rank
1
Hinge Binder
89
TPSA
434
MW
2
HBD
2.7
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.12
kcal/mol (molecular docking)
Docking Rank#1587 of 1,249
Consensus Score0.2293
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight433.56 Da
TPSA89.1 A^2
HBD2
HBA8
SlogP2.70
Fsp30.478
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.635
SA Score3.33 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC23H31N9
Exact Mass433.2702
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCC(C4CCCC(CC5CCCC5)C4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6301
Best Source Rank#740
Hinge Binder Aminopyrazole DAD
InChIKeyUGFPCUIQAXLCQZ-UHFFFAOYSA-N
Filter PassYes