BBP-20615 Yellow

Cc1cc(Nc2cc(C3CCN(c4cc(C5CC5)nc(N(C)C)c4)C3)n[nH]2)n[nH]1
0.444
Platform Score
2D Structure
BBP-20615
C21H28N8 | Exact mass: 392.2437
Key Metrics
-7.1
Vina (kcal/mol)
#1675
Docking Rank
1
Hinge Binder
89
TPSA
393
MW
3
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.10
kcal/mol (molecular docking)
Docking Rank#1675 of 1,249
Consensus Score0.2252
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 Weight392.51 Da
TPSA88.8 A^2
HBD3
HBA6
SlogP3.52
Fsp30.476
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.595
SA Score3.74 (1=easy, 10=hard)
CNS MPO2.07 / 4.0
FormulaC21H28N8
Exact Mass392.2437
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv15
Best Source Score0.6360
Best Source Rank#718
Hinge Binder Aminopyrazole DAD
InChIKeyPGZHWAAQRLRFHU-UHFFFAOYSA-N
Filter PassYes